1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 484347
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CCc2cnccc2)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-26-18-22(21-7-3-2-4-8-21)16-24(19-26)11-14-27(15-12-24)23(28)10-9-20-6-5-13-25-17-20/h2-8,13,17,22H,9-12,14-16,18-19H2,1H3
• InChIKey: DRGLDPIOKRGQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 2-methyl-4-phenyl-9-[3-(3-pyridinyl)propanoyl]-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62660044
• LogD (pH = 7.4): 0.8454274
• Log P: 2.8135202
• 摩尔折射率: 113.5285 cm^3
• 极化性: 44.18534 Å^3
• 极化表面积: 36.44 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: 3.3
• LOG S: -3.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4