9-methoxy-3-(2-phenylpropyl)-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 351624
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC(c1ccccc1)C)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C29H33N3O3/c1-21(22-8-4-3-5-9-22)19-30-14-13-25-28(26(35-2)18-27(33)32(25)17-16-30)29(34)31-15-12-23-10-6-7-11-24(23)20-31/h3-11,18,21H,12-17,19-20H2,1-2H3
• InChIKey: WVZRMRQYPBXWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(2-phenylpropyl)-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(2-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(2-phenylpropyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29231974
• LogD (pH = 7.4): 2.0664454
• Log P: 2.924628
• 摩尔折射率: 140.9477 cm^3
• 极化性: 53.118374 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.65
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4