9-methoxy-3-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 353506
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(N(C(C)C)CCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc2c(c1)CCCN2C(C)C
• InChI: InChI=1S/C28H38N4O3/c1-20(2)31-13-6-7-22-17-21(8-9-23(22)31)19-29-14-10-24-27(28(34)30-11-4-5-12-30)25(35-3)18-26(33)32(24)16-15-29/h8-9,17-18,20H,4-7,10-16,19H2,1-3H3
• InChIKey: BWBJOGIPSSFGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-[(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-9-methoxy-10-(1-pyrrolidinylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.107775174
• LogD (pH = 7.4): 1.8454775
• Log P: 2.2783139
• 摩尔折射率: 142.8465 cm^3
• 极化性: 53.139084 Å^3
• 极化表面积: 56.33 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: 3.32
• LOG S: -4.12
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 3