N-ethyl-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 627522
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCC)CC2)Cc1cnccc1
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-2-20-17(24)21-10-7-18(8-11-21)6-5-16(23)22(14-18)13-15-4-3-9-19-12-15/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3,(H,20,24)
• InChIKey: WBJJZLRKXVPNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-ethyl-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-ethyl-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.20133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.016928243
• LogD (pH = 7.4): 0.054336667
• Log P: 0.05534632
• 摩尔折射率: 92.1991 cm^3
• 极化性: 35.47238 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.89
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3