2-(3-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-4-methoxyphenyl)acetic acid

• ChemBase编号: 652656
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1c(ccc(c1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)CC(=O)O
• InChI: InChI=1S/C18H28N2O5S/c1-12(2)14-10-20(11-15(14)19(3)4)26(23,24)17-8-13(9-18(21)22)6-7-16(17)25-5/h6-8,12,14-15H,9-11H2,1-5H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: HRWVTCAEOHBGBZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-4-methoxyphenyl)acetic acid
• IUPAC传统名: {3-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]-4-methoxyphenyl}acetic acid
• 别名: (3-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]sulfonyl}-4-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0639155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0468897
• LogD (pH = 7.4): -1.0905238
• Log P: -1.0473179
• 摩尔折射率: 99.9318 cm^3
• 极化性: 39.728294 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.85
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6