methyl 2-({2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}amino)acetate

• ChemBase编号: 582990
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)NCC(=O)OC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: COC(=O)CNC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-29-19(26)14-23-21(28)24-11-9-22(10-12-24)13-18(16-5-3-2-4-6-16)20(27)25(15-22)17-7-8-17/h2-6,17-18H,7-15H2,1H3,(H,23,28)
• InChIKey: HOKUXNRMVUGJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}amino)acetate
• IUPAC传统名: methyl 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonylamino}acetate
• 别名: methyl N-[(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.766991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9579696
• LogD (pH = 7.4): 0.9579698
• Log P: 0.95796984
• 摩尔折射率: 107.7292 cm^3
• 极化性: 41.95215 Å^3
• 极化表面积: 78.95 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: 2.09
• LOG S: -3.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5