8-methoxy-4-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 633554
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H27N3O4/c1-28-17-5-2-4-15-16(12-18(25)22-20(15)17)21(27)23-10-7-14(8-11-23)13-24-9-3-6-19(24)26/h2,4-5,14,16H,3,6-13H2,1H3,(H,22,25)
• InChIKey: ZOKKTBMLCPLKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 8-methoxy-4-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 8-methoxy-4-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.209497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16340558
• LogD (pH = 7.4): 0.1633994
• Log P: 0.16340579
• 摩尔折射率: 105.9402 cm^3
• 极化性: 40.088875 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.48
• LOG S: -2.42
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4