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

• ChemBase编号: 475790
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)Cc1ccncc1C
• InChI: InChI=1S/C24H31N3O/c1-20-17-25-13-8-22(20)18-26-15-11-24(12-16-26)10-7-23(28)27(19-24)14-9-21-5-3-2-4-6-21/h2-6,8,13,17H,7,9-12,14-16,18-19H2,1H3
• InChIKey: SDWSJONTNHDSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methylpyridin-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methylpyridin-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methylpyridin-4-yl)methyl]-2-(2-phenylethyl)-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): -0.021787776
• LogD (pH = 7.4): 1.6421413
• Log P: 3.1080692
• 摩尔折射率: 114.0147 cm^3
• 极化性: 44.18394 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5