1-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 648223
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c23-19(27)22(8-9-22)20(28)24-13-10-21(11-14-24)15-18(26)25(16-21)12-4-7-17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H2,23,27)
• InChIKey: NDBJJNXKLQKJAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.812754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0353016
• LogD (pH = 7.4): 1.0353019
• Log P: 1.0353019
• 摩尔折射率: 106.2286 cm^3
• 极化性: 41.24202 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.73
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6