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

• ChemBase编号: 553455
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)C(C)C)c1c(ccc(c1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]([C@H](C1)N)C(C)C)CC(=O)O
• InChI: InChI=1S/C16H24N2O5S/c1-10(2)12-8-18(9-13(12)17)24(21,22)15-6-11(7-16(19)20)4-5-14(15)23-3/h4-6,10,12-13H,7-9,17H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: BYKQUEVHYCNRHI-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0639188
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3950838
• LogD (pH = 7.4): -1.3979895
• Log P: -1.3942995
• 摩尔折射率: 89.8625 cm^3
• 极化性: 36.063866 Å^3
• 极化表面积: 109.93 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -5.02
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5