2-(2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-4-(thiophen-3-yl)phenoxy)acetic acid

• ChemBase编号: 746979
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(Cc2cc(c3cscc3)ccc2OCC(=O)O)C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]2[C@H](C1)CCN2C)c1ccsc1
• InChI: InChI=1S/C20H24N2O3S/c1-21-6-4-15-9-22(11-18(15)21)10-17-8-14(16-5-7-26-13-16)2-3-19(17)25-12-20(23)24/h2-3,5,7-8,13,15,18H,4,6,9-12H2,1H3,(H,23,24)/t15-,18+/m0/s1
• InChIKey: PVWCBWHUHJEURB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-4-(thiophen-3-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-4-(thiophen-3-yl)phenoxyacetic acid
• 别名: [2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-4-(3-thienyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9129221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27659252
• LogD (pH = 7.4): -0.10065238
• Log P: -0.10302688
• 摩尔折射率: 102.661 cm^3
• 极化性: 41.111477 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6