2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 680892
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H26N2O5/c1-24-12-7-13(18(22)23)14(17(8-12)25-2)9-19-10-15(16(21)11-19)20-5-3-4-6-20/h7-8,15-16,21H,3-6,9-11H2,1-2H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: SWTKPZNIASLYBZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• 别名: 2-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.6511712
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8358696
• LogD (pH = 7.4): -1.7973156
• Log P: -1.7949642
• 摩尔折射率: 94.0071 cm^3
• 极化性: 36.507706 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6