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

• ChemBase编号: 329807
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C27H35N3O3S/c1-27(2)20-6-5-19(21(27)13-20)16-29-9-7-22-25(23(33-4)14-24(31)30(22)11-10-29)26(32)28(3)15-18-8-12-34-17-18/h5,8,12,14,17,20-21H,6-7,9-11,13,15-16H2,1-4H3/t20-,21-/m0/s1
• InChIKey: HYGCSTRCKSZUAE-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}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-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}-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-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}-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25633252
• LogD (pH = 7.4): 1.9247152
• Log P: 2.3265417
• 摩尔折射率: 139.1404 cm^3
• 极化性: 52.331993 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.0
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5