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

• ChemBase编号: 794867
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(N1CCCC1)CCN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)CCC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O/c1-24-18-21(20-7-3-2-4-8-20)17-23(19-24)10-15-25(16-11-23)14-9-22(27)26-12-5-6-13-26/h2-4,7-8,21H,5-6,9-19H2,1H3
• InChIKey: QVBMZYRGXQTUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-methyl-9-[3-oxo-3-(1-pyrrolidinyl)propyl]-4-phenyl-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): -4.0741806
• LogD (pH = 7.4): -1.1951971
• Log P: 2.2865927
• 摩尔折射率: 112.0319 cm^3
• 极化性: 43.652935 Å^3
• 极化表面积: 26.79 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: 3.42
• LOG S: -4.82
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4