N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

• ChemBase编号: 495725
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCNCC2)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C18H27ClN4O2/c1-22-10-3-11-23(13-18(22)6-8-20-9-7-18)17(24)21-14-4-5-16(25-2)15(19)12-14/h4-5,12,20H,3,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: MBHNWPSPACFBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.683127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.703967
• LogD (pH = 7.4): -1.4583855
• Log P: 1.2457424
• 摩尔折射率: 101.6206 cm^3
• 极化性: 38.929523 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2