2-cyclopropyl-8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 501261
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1ccc(N(C)C)cc1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H33N3O2/c1-24(2)19-7-4-18(5-8-19)6-11-21(27)25-15-3-13-23(16-25)14-12-22(28)26(17-23)20-9-10-20/h4-5,7-8,20H,3,6,9-17H2,1-2H3
• InChIKey: GAQWNOXCYVPNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-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): 2.208181
• LogD (pH = 7.4): 2.3085885
• Log P: 2.3100314
• 摩尔折射率: 112.2301 cm^3
• 极化性: 43.003082 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5