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

• ChemBase编号: 455841
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1cccnc1Cl)C)CCN(CC2)C
• InChI: InChI=1S/C20H31ClN4O/c1-4-10-25-15-20(7-11-23(2)12-8-20)13-17(25)19(26)24(3)14-16-6-5-9-22-18(16)21/h5-6,9,17H,4,7-8,10-15H2,1-3H3
• InChIKey: PNYDDUWNIOZTLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.348348
• LogD (pH = 7.4): -1.7360493
• Log P: 2.1227462
• 摩尔折射率: 107.9636 cm^3
• 极化性: 41.78519 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.49
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5