methyl 2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 760696
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)OC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-19-13-16(15-6-4-3-5-7-15)12-18(14-19)8-10-20(11-9-18)17(21)22-2/h3-7,16H,8-14H2,1-2H3
• InChIKey: ORPKOUCFDQUBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: methyl 2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: methyl 2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.97663337
• LogD (pH = 7.4): 0.4048055
• Log P: 2.3715754
• 摩尔折射率: 87.9861 cm^3
• 极化性: 34.31857 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2