3-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide

• ChemBase编号: 733087
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C(CC2(C1)CCN(CCC(=O)N(C)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C)C)CCN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-24(2)21(27)10-13-25-14-11-23(12-15-25)16-20(18-6-4-3-5-7-18)22(28)26(17-23)19-8-9-19/h3-7,19-20H,8-17H2,1-2H3
• InChIKey: IPLXTKMDBGGLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide
• 别名: 3-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.777893
• LogD (pH = 7.4): -0.40131006
• Log P: 1.5724732
• 摩尔折射率: 111.4305 cm^3
• 极化性: 43.390377 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5