(1s,4s)-N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 841483
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2c(cc3c(c2)OCO3)Cl)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1cc2OCOc2cc1Cl)N1CCCC1
• InChI: InChI=1S/C21H26ClN5O3/c22-17-10-20-19(29-13-30-20)9-14(17)11-23-15-3-5-16(6-4-15)27-12-18(24-25-27)21(28)26-7-1-2-8-26/h9-10,12,15-16,23H,1-8,11,13H2/t15-,16+
• InChIKey: HIPPQNXRKHSANT-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: [(6-chloro-1,3-benzodioxol-5-yl)methyl]{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): -0.2820992
• LogD (pH = 7.4): 1.1105285
• Log P: 2.7998722
• 摩尔折射率: 123.6593 cm^3
• 极化性: 43.34548 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5