2-methoxyethyl 3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 335963
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCCOC)CC2)CCc1ncccc1
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H29N3O4/c1-26-14-15-27-19(25)22-12-8-20(9-13-22)7-5-18(24)23(16-20)11-6-17-4-2-3-10-21-17/h2-4,10H,5-9,11-16H2,1H3
• InChIKey: MRUKVGQXWXCVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2-methoxyethyl 3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: 2-methoxyethyl 3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6552351
• LogD (pH = 7.4): 0.69862366
• Log P: 0.6992081
• 摩尔折射率: 100.7214 cm^3
• 极化性: 39.428074 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.27
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7