3-(cyclohex-3-ene-1-carbonyl)-9-methoxy-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: 350762
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1CC=CCC1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H31N3O4/c1-34-23-17-24(31)30-16-15-28(26(32)20-8-3-2-4-9-20)14-12-22(30)25(23)27(33)29-13-11-19-7-5-6-10-21(19)18-29/h2-3,5-7,10,17,20H,4,8-9,11-16,18H2,1H3
• InChIKey: RYSVKUVBIVESRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-3-ene-1-carbonyl)-9-methoxy-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: 3-(cyclohex-3-ene-1-carbonyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(3-cyclohexen-1-ylcarbonyl)-10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-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): 1.5249923
• LogD (pH = 7.4): 1.5249957
• Log P: 1.5249958
• 摩尔折射率: 133.6985 cm^3
• 极化性: 49.681236 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.01
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2