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

• ChemBase编号: 734098
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CCc3ccccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O4/c21-16(24)20(7-8-20)17(25)22-12-9-19(10-13-22)14-23(18(26)27-19)11-6-15-4-2-1-3-5-15/h1-5H,6-14H2,(H2,21,24)
• InChIKey: VPQIDMVQHMXQII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.775994
• LogD (pH = 7.4): 0.775994
• Log P: 0.775994
• 摩尔折射率: 98.333 cm^3
• 极化性: 38.284218 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.5
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5