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

• ChemBase编号: 752362
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)NCC(=O)OC)CC2)C
• Canonical SMILES: COC(=O)CNC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-22-14-20(12-16(18(22)25)15-6-4-3-5-7-15)8-10-23(11-9-20)19(26)21-13-17(24)27-2/h3-7,16H,8-14H2,1-2H3,(H,21,26)
• InChIKey: GCFSQNMKBUVWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49240518
• LogD (pH = 7.4): 0.49240527
• Log P: 0.4924053
• 摩尔折射率: 100.518 cm^3
• 极化性: 39.001266 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4