1-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 530676
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)N2CCC3(N(C(=O)C(C3)c3ccccc3)C)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)C1(CC1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-22-16(24)15(14-5-3-2-4-6-14)13-19(22)9-11-23(12-10-19)18(26)20(7-8-20)17(21)25/h2-6,15H,7-13H2,1H3,(H2,21,25)
• InChIKey: MMJIXNCCXQJYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-[(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.898456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21888661
• LogD (pH = 7.4): 0.2188867
• Log P: 0.2188867
• 摩尔折射率: 96.8756 cm^3
• 极化性: 37.565174 Å^3
• 极化表面积: 83.71 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: 1
• Log P: -0.18
• LOG S: -2.95
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3