(1s,4s)-N-[(3,5-dimethoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 486018
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2cc(cc(c2)OC)OC)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(CN[C@@H]2CC[C@@H](CC2)n2nnc(c2)C(=O)N2CCCC2)cc(c1)OC
• InChI: InChI=1S/C22H31N5O3/c1-29-19-11-16(12-20(13-19)30-2)14-23-17-5-7-18(8-6-17)27-15-21(24-25-27)22(28)26-9-3-4-10-26/h11-13,15,17-18,23H,3-10,14H2,1-2H3/t17-,18+
• InChIKey: SGRSIGXVZQNUGE-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[(3,5-dimethoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-N-[(3,5-dimethoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (3,5-dimethoxybenzyl){cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94802886
• LogD (pH = 7.4): -0.08250918
• Log P: 2.2572515
• 摩尔折射率: 126.014 cm^3
• 极化性: 43.99369 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.99
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5