3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 498697
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c12c(c(cc(=O)n1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C27H37N5O3/c1-27(2)20-6-5-19(21(27)15-20)17-30-11-7-22-25(23(35-3)16-24(33)32(22)14-13-30)26(34)29-8-4-10-31-12-9-28-18-31/h5,9,12,16,18,20-21H,4,6-8,10-11,13-15,17H2,1-3H3,(H,29,34)/t20-,21-/m0/s1
• InChIKey: XDXNGJJBHDQPAV-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.155703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.038208
• LogD (pH = 7.4): 0.09434527
• Log P: 0.5648372
• 摩尔折射率: 139.3312 cm^3
• 极化性: 52.341743 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.78
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7