N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 540210
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C20H32N4O2/c1-14-11-22-16(15(2)18(14)26-5)12-23(3)19(25)17-10-20(13-24(17)4)6-8-21-9-7-20/h11,17,21H,6-10,12-13H2,1-5H3
• InChIKey: FHBDAWRIDCOMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.7364948
• Log P: 0.9867896
• 摩尔折射率: 103.5536 cm^3
• 极化性: 40.37661 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.702176

Provided by Chembridge

• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1