2-cyclopentyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 344410
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1ccncc1C
• InChI: InChI=1S/C21H31N3O/c1-17-14-22-11-7-18(17)15-23-12-9-21(10-13-23)8-6-20(25)24(16-21)19-4-2-3-5-19/h7,11,14,19H,2-6,8-10,12-13,15-16H2,1H3
• InChIKey: KDURJNYKRGDDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6802207
• LogD (pH = 7.4): 0.98370904
• Log P: 2.4496367
• 摩尔折射率: 101.0603 cm^3
• 极化性: 39.36754 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3