7-(cyclopropylmethyl)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 646188
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cc2ccccc2n(c1=O)C)CC1CC1
• InChI: InChI=1S/C23H29N3O2/c1-24-20-6-3-2-5-18(20)13-19(21(24)27)15-25-12-10-23(16-25)9-4-11-26(22(23)28)14-17-7-8-17/h2-3,5-6,13,17H,4,7-12,14-16H2,1H3
• InChIKey: KWBDPAZKVOMFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 3-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.353581
• LogD (pH = 7.4): -0.027415147
• Log P: 2.0172205
• 摩尔折射率: 110.8086 cm^3
• 极化性: 42.480743 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4