9-methoxy-3-(2-methylbutyl)-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: 336430
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC(CC)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCc2c(C1)cccc2)OC)C
• InChI: InChI=1S/C25H33N3O3/c1-4-18(2)16-26-11-10-21-24(22(31-3)15-23(29)28(21)14-13-26)25(30)27-12-9-19-7-5-6-8-20(19)17-27/h5-8,15,18H,4,9-14,16-17H2,1-3H3
• InChIKey: YDNHWLQREYOTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(2-methylbutyl)-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-methylbutyl)-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-methylbutyl)-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): -0.22689007
• LogD (pH = 7.4): 1.5366964
• Log P: 2.2353928
• 摩尔折射率: 125.4537 cm^3
• 极化性: 47.27933 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: 3.73
• LOG S: -3.51
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3