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

• ChemBase编号: 361030
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c([nH]c3c1cccc3)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)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H32N4O5/c1-17-19(18-7-4-5-8-20(18)28-17)16-29-12-10-21-25(23(35-2)15-24(32)30(21)14-13-29)26(33)31-11-6-9-22(31)27(34)36-3/h4-5,7-8,15,22,28H,6,9-14,16H2,1-3H3/t22-/m0/s1
• InChIKey: BZSILZIVSYOCOY-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{9-methoxy-3-[(2-methyl-1H-indol-3-yl)methyl]-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-{9-methoxy-3-[(2-methyl-1H-indol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({9-methoxy-3-[(2-methyl-1H-indol-3-yl)methyl]-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

• Acid pKa: 16.183594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5581306
• LogD (pH = 7.4): 0.2156172
• Log P: 1.0465868
• 摩尔折射率: 138.1751 cm^3
• 极化性: 53.172623 Å^3
• 极化表面积: 95.18 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: 1
• Log P: 2.32
• LOG S: -4.5
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4