N,N-diethyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 646214
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)N(CC)CC)CC2)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-22(4-2)19(26)23-13-9-20(10-14-23)8-5-18(25)24(16-20)15-17-6-11-21-12-7-17/h6-7,11-12H,3-5,8-10,13-16H2,1-2H3
• InChIKey: WOJDXALSXUFTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,N-diethyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N,N-diethyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52622616
• LogD (pH = 7.4): 0.6342107
• Log P: 0.63583034
• 摩尔折射率: 101.8444 cm^3
• 极化性: 39.149155 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.89
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4