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

• ChemBase编号: 859549
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C#Cc1ccccc1)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H27N3O6/c1-34-21-17-23(31)28-16-15-27(22(30)11-10-18-7-4-3-5-8-18)14-12-19(28)24(21)25(32)29-13-6-9-20(29)26(33)35-2/h3-5,7-8,17,20H,6,9,12-16H2,1-2H3/t20-/m0/s1
• InChIKey: QTDXUKINVCALHX-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-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-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-7-oxo-3-(3-phenyl-2-propynoyl)-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): 0.62623173
• LogD (pH = 7.4): 0.6262342
• Log P: 0.62623423
• 摩尔折射率: 127.4021 cm^3
• 极化性: 48.528553 Å^3
• 极化表面积: 96.46 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: 1.23
• LOG S: -4.52
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4