(1S,2R)-N1-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N2-tert-butylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 497718
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1nc2c(n1CCNC(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)cccc2
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c1-20(2,3)22-19(27)15-9-5-4-8-14(15)18(26)21-12-13-25-17-11-7-6-10-16(17)23-24-25/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H,21,26)(H,22,27)/t14-,15+/m0/s1
• InChIKey: HOKJCQBUPMYRCR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N2-tert-butylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[2-(1,2,3-benzotriazol-1-yl)ethyl]-N2-tert-butylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(tert-butyl)cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.334211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2537563
• LogD (pH = 7.4): 2.2537608
• Log P: 2.2537608
• 摩尔折射率: 114.6343 cm^3
• 极化性: 41.23758 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6