2-methoxyethyl 9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 435600
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCCOC)CCC2)Cc1ccncc1
• Canonical SMILES: COCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O4/c1-25-11-12-26-18(24)21-10-2-6-19(14-21)7-3-17(23)22(15-19)13-16-4-8-20-9-5-16/h4-5,8-9H,2-3,6-7,10-15H2,1H3
• InChIKey: SOKJBWWUCVWSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: 2-methoxyethyl 9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: 2-methoxyethyl 9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42702705
• LogD (pH = 7.4): 0.5350113
• Log P: 0.5366309
• 摩尔折射率: 96.3902 cm^3
• 极化性: 37.590904 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.12
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6