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

• ChemBase编号: 380311
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCCCC)CCC2)Cc1ccncc1
• Canonical SMILES: CCCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-13-26-19(25)22-12-4-8-20(15-22)9-5-18(24)23(16-20)14-17-6-10-21-11-7-17/h6-7,10-11H,2-5,8-9,12-16H2,1H3
• InChIKey: NAYQUGCGPBHSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7979016
• LogD (pH = 7.4): 1.9058858
• Log P: 1.9075054
• 摩尔折射率: 99.2203 cm^3
• 极化性: 38.71194 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6