9-methoxy-3-[2-(morpholin-4-yl)propanoyl]-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: 488645
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C(N1CCOCC1)C)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C27H34N4O5/c1-19(28-13-15-36-16-14-28)26(33)29-10-8-22-25(23(35-2)17-24(32)31(22)12-11-29)27(34)30-9-7-20-5-3-4-6-21(20)18-30/h3-6,17,19H,7-16,18H2,1-2H3
• InChIKey: QQGRFMSQLYCPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(morpholin-4-yl)propanoyl]-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-(morpholin-4-yl)propanoyl]-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-(4-morpholinyl)propanoyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.567077
• LogD (pH = 7.4): 4.776424E-6
• Log P: 0.015177493
• 摩尔折射率: 138.3771 cm^3
• 极化性: 52.16232 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.18
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 3