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

• ChemBase编号: 510600
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCc1sccc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C27H29N3O4S/c1-34-23-17-25(32)30-15-14-28(24(31)9-8-21-7-4-16-35-21)13-11-22(30)26(23)27(33)29-12-10-19-5-2-3-6-20(19)18-29/h2-7,16-17H,8-15,18H2,1H3
• InChIKey: BMZWQYNCEYUDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-[3-(thiophen-2-yl)propanoyl]-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-[3-(thiophen-2-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-[3-(2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9652027
• LogD (pH = 7.4): 1.9652051
• Log P: 1.9652051
• 摩尔折射率: 137.7465 cm^3
• 极化性: 51.544624 Å^3
• 极化表面积: 70.16 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: 2.29
• LOG S: -4.8
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4