methyl 9-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 736707
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C(=O)CC(C1)CN(C1CCC2(CCN(C(=O)OC)CC2)CC1)C)CC
• Canonical SMILES: CCN1CC(CC1=O)CN(C1CCC2(CC1)CCN(CC2)C(=O)OC)C
• InChI: InChI=1S/C20H35N3O3/c1-4-22-15-16(13-18(22)24)14-21(2)17-5-7-20(8-6-17)9-11-23(12-10-20)19(25)26-3/h16-17H,4-15H2,1-3H3
• InChIKey: YGWGXBQTJUIHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-[[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.335693
• LogD (pH = 7.4): -1.8747289
• Log P: 1.1550981
• 摩尔折射率: 102.3891 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 1.58
• LOG S: -3.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5