[(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 756312
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1sc(cc1)C)(CC(C)C)CO
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(s1)C
• InChI: InChI=1S/C17H28N2OS/c1-11(2)7-17(10-20)14-9-19(4)8-13(14)16(18-17)15-6-5-12(3)21-15/h5-6,11,13-14,16,18,20H,7-10H2,1-4H3/t13-,14+,16+,17+/m1/s1
• InChIKey: KTRMFQUKPQIBBR-OHFALNGGSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-1-isobutyl-5-methyl-3-(5-methyl-2-thienyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: 2.93
• LOG S: -2.94
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 88.8062 cm^3
• 极化性: 35.051 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.765274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5215218
• LogD (pH = 7.4): -0.49096224
• Log P: 2.6272788