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

• ChemBase编号: 601687
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C27H37N3O5/c1-27(2)18-8-7-17(19(27)14-18)16-28-11-9-20-24(22(34-3)15-23(31)29(20)13-12-28)25(32)30-10-5-6-21(30)26(33)35-4/h7,15,18-19,21H,5-6,8-14,16H2,1-4H3/t18-,19-,21-/m0/s1
• InChIKey: HHRGCDYUDRNRDG-ZJOUEHCJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.006952
• LogD (pH = 7.4): 0.6614312
• Log P: 1.0632577
• 摩尔折射率: 135.562 cm^3
• 极化性: 51.513203 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.43
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4