2-methyl-9-[2-(3-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 586288
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CC(CC1)c1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-23-17-22(9-7-20(23)26)10-13-25(14-11-22)21(27)16-24-12-8-19(15-24)18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
• InChIKey: WYPALMOGAOLMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(3-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(3-phenylpyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(3-phenylpyrrolidin-1-yl)acetyl]-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): -1.4811828
• LogD (pH = 7.4): 0.29172784
• Log P: 1.0976799
• 摩尔折射率: 106.958 cm^3
• 极化性: 41.471996 Å^3
• 极化表面积: 43.86 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: 2.01
• LOG S: -3.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3