(1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide

• ChemBase编号: 865636
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CC=CC2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H32N2O4/c1-2-3-8-21-19(25)15-6-4-5-7-16(15)20(26)22-11-13-9-17(23)18(24)10-14(13)12-22/h4-5,13-18,23-24H,2-3,6-12H2,1H3,(H,21,25)/t13-,14+,15-,16+,17+,18-/m1/s1
• InChIKey: DHAICENKBVIAFL-BQULAQKPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-N-butylcyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-N-butyl-6-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890844
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23155132
• LogD (pH = 7.4): 0.23155358
• Log P: 0.23155376
• 摩尔折射率: 100.3255 cm^3
• 极化性: 38.8201 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.23
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5