(1S,4S)-2-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 695299
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H17ClN4O/c17-13-3-1-2-11(6-13)8-20-10-15(18-19-20)16(22)21-9-12-4-5-14(21)7-12/h1-3,6,10,12,14H,4-5,7-9H2/t12-,14-/m0/s1
• InChIKey: UXNGXNWNFOCPJJ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8341637
• LogD (pH = 7.4): 2.8341637
• Log P: 2.8341637
• 摩尔折射率: 95.7878 cm^3
• 极化性: 31.949583 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.82
• LOG S: -3.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3