butyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 705241
• 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)Cc1cnccc1
• Canonical SMILES: CCCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-12-26-19(25)22-11-5-8-20(15-22)9-7-18(24)23(16-20)14-17-6-4-10-21-13-17/h4,6,10,13H,2-3,5,7-9,11-12,14-16H2,1H3
• InChIKey: ZADXHMWZWMQHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: butyl 9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: butyl 9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 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

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8352311
• LogD (pH = 7.4): 1.9064958
• Log P: 1.9075054
• 摩尔折射率: 99.2203 cm^3
• 极化性: 38.712193 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6