2-(1-methylpyrrolidin-3-yl)-9-(3-phenylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844597
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCc1ccccc1)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)CCCc2ccccc2)CCC1=O
• InChI: InChI=1S/C23H35N3O/c1-24-15-10-21(18-24)26-19-23(11-9-22(26)27)12-16-25(17-13-23)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,21H,5,8-19H2,1H3
• InChIKey: XYHXUJOBDTYZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-(3-phenylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-(3-phenylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-(3-phenylpropyl)-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): -3.5486565
• LogD (pH = 7.4): -0.583904
• Log P: 2.499262
• 摩尔折射率: 111.7045 cm^3
• 极化性: 43.654793 Å^3
• 极化表面积: 26.79 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: 3.23
• LOG S: -4.65
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5