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

• ChemBase编号: 794203
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)OCCOC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-21-15-18(17-6-4-3-5-7-17)14-20(16-21)8-10-22(11-9-20)19(23)25-13-12-24-2/h3-7,18H,8-16H2,1-2H3
• InChIKey: XLNOGTMFGKDSEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0236089
• LogD (pH = 7.4): 0.35783002
• Log P: 2.3245997
• 摩尔折射率: 99.0296 cm^3
• 极化性: 38.6932 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.67
• LOG S: -3.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5