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

• ChemBase编号: 415431
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-22-14-17(16-6-4-3-5-7-16)12-20(15-22)8-10-23(11-9-20)19(25)21-13-18(24)26-2/h3-7,17H,8-15H2,1-2H3,(H,21,25)
• InChIKey: SEYAOJBVHOBTFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.960929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0819168
• LogD (pH = 7.4): -0.700478
• Log P: 1.266292
• 摩尔折射率: 100.7896 cm^3
• 极化性: 39.214504 Å^3
• 极化表面积: 61.88 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: 2.73
• LOG S: -4.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4