N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 655763
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C19H30N4O/c1-14-9-15(2)21-16(10-14)12-22(3)18(24)17-11-19(13-23(17)4)5-7-20-8-6-19/h9-10,17,20H,5-8,11-13H2,1-4H3
• InChIKey: WDDFMLNIXMYAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.442809
• LogD (pH = 7.4): -2.959513
• Log P: 0.7624096
• 摩尔折射率: 96.6407 cm^3
• 极化性: 37.85998 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3