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

• ChemBase编号: 787722
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H27N3O4/c1-19-5-7-21(8-6-19)15-11-20(12-16(15)22)10-13-3-4-17(25-2)14(9-13)18(23)24/h3-4,9,15-16,22H,5-8,10-12H2,1-2H3,(H,23,24)/t15-,16-/m0/s1
• InChIKey: PMWLDYLTFACMTC-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2271066
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8383648
• LogD (pH = 7.4): -2.394596
• Log P: -2.318779
• 摩尔折射率: 96.053 cm^3
• 极化性: 37.338654 Å^3
• 极化表面积: 76.48 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: 7
• 质子供体: 2
• Log P: -1.15
• LOG S: -0.77
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5