(1s,4s)-4-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 483680
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)nnn(c1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C16H25N5O/c1-11(2)15-4-3-9-20(15)16(22)14-10-21(19-18-14)13-7-5-12(17)6-8-13/h3-4,10-13,15H,5-9,17H2,1-2H3/t12-,13+,15?
• InChIKey: BTFXZLQJUHROJX-NNQSOWQGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (cis-4-{4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3583986
• LogD (pH = 7.4): -1.0716466
• Log P: 1.6695039
• 摩尔折射率: 97.9234 cm^3
• 极化性: 32.797623 Å^3
• 极化表面积: 77.04 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: -0.14
• LOG S: -2.6
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3