2-cyclopropyl-4-phenyl-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 712441
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)CN1CCCC1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C24H33N3O2/c28-22(17-25-12-4-5-13-25)26-14-10-24(11-15-26)16-21(19-6-2-1-3-7-19)23(29)27(18-24)20-8-9-20/h1-3,6-7,20-21H,4-5,8-18H2
• InChIKey: DJKCKNIYAHPUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-phenyl-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-4-phenyl-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-4-phenyl-9-(pyrrolidin-1-ylacetyl)-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): -0.7814079
• LogD (pH = 7.4): 0.9881246
• Log P: 1.7412579
• 摩尔折射率: 114.2721 cm^3
• 极化性: 44.502903 Å^3
• 极化表面积: 43.86 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: 2.6
• LOG S: -4.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4