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

• ChemBase编号: 455230
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)Cc1cccnc1Cl
• InChI: InChI=1S/C17H25ClN4O/c1-21(11-13-4-3-7-20-15(13)18)16(23)14-10-17(12-22(14)2)5-8-19-9-6-17/h3-4,7,14,19H,5-6,8-12H2,1-2H3
• InChIKey: ULINXGIJDUYWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(2-chloro-3-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): -5.0692163
• LogD (pH = 7.4): -2.8207874
• Log P: 0.860368
• 摩尔折射率: 93.3963 cm^3
• 极化性: 36.265266 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: 0.34
• LOG S: -3.26
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3