(1S,2R)-N1-[2-(1H-indol-3-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 506428
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-2-12-22-20(25)17-8-3-4-9-18(17)21(26)23-13-11-15-14-24-19-10-6-5-7-16(15)19/h5-7,10,14,17-18,24H,2-4,8-9,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18+/m1/s1
• InChIKey: OGKXEXRMYHDECN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562608
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9375942
• LogD (pH = 7.4): 2.9375947
• Log P: 2.9375947
• 摩尔折射率: 103.2503 cm^3
• 极化性: 41.167564 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 3.11
• LOG S: -4.44
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7