3-(cyclohex-3-en-1-ylmethyl)-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: 336829
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC1CC=CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C27H33N3O3/c1-33-24-17-25(31)30-16-15-28(18-20-7-3-2-4-8-20)13-12-23(30)26(24)27(32)29-14-11-21-9-5-6-10-22(21)19-29/h2-3,5-6,9-10,17,20H,4,7-8,11-16,18-19H2,1H3
• InChIKey: IFIJDAUNYOLVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-3-en-1-ylmethyl)-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-en-1-ylmethyl)-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-ylmethyl)-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): -0.37284914
• LogD (pH = 7.4): 1.4008666
• Log P: 2.2988825
• 摩尔折射率: 133.9701 cm^3
• 极化性: 49.993393 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.06
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3