N-{3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide

• ChemBase编号: 471995
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C)C
• InChI: InChI=1S/C19H28N2O4S/c1-9(2)17(24)20-18-16(10(3)11(4)26-18)19(25)21-7-12-5-14(22)15(23)6-13(12)8-21/h9,12-15,22-23H,5-8H2,1-4H3,(H,20,24)/t12-,13+,14-,15-/m0/s1
• InChIKey: YQQOBYVGRLOURV-XGUBFFRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide
• IUPAC传统名: N-{3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-4,5-dimethylthiophen-2-yl}-2-methylpropanamide
• 别名: N-(3-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-4,5-dimethyl-2-thienyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.414024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6077182
• LogD (pH = 7.4): 2.607324
• Log P: 2.6077232
• 摩尔折射率: 102.2724 cm^3
• 极化性: 38.507767 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3