2-cyclopropyl-N-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 351307
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)NCC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-2-22-20(26)23-12-10-21(11-13-23)14-18(16-6-4-3-5-7-16)19(25)24(15-21)17-8-9-17/h3-7,17-18H,2,8-15H2,1H3,(H,22,26)
• InChIKey: AIKQSPODCDAHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Log P: 1.6909004
• 摩尔折射率: 101.6241 cm^3
• 极化性: 39.315952 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.378107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6909001
• LogD (pH = 7.4): 1.6909004

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1