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

• ChemBase编号: 600901
• 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)N(C)C)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-20(2)17(24)21-11-8-18(9-12-21)7-6-16(23)22(14-18)13-15-5-3-4-10-19-15/h3-5,10H,6-9,11-14H2,1-2H3
• InChIKey: WSQJIBXLUAICGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,N-dimethyl-3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N,N-dimethyl-3-oxo-2-(pyridin-2-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): -0.014000199
• LogD (pH = 7.4): 0.0034587851
• Log P: 0.0036863242
• 摩尔折射率: 91.825 cm^3
• 极化性: 35.47322 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.78
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2