2-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 389370
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H26N2O4/c21-13-16-12-20(9-14-3-1-2-4-17(14)18(22)23)11-15(16)10-19-5-7-24-8-6-19/h1-4,15-16,21H,5-13H2,(H,22,23)/t15-,16-/m1/s1
• InChIKey: BYSQOWRQDBOTSB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3R*,4S*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1967869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.03113
• LogD (pH = 7.4): -2.346411
• Log P: -2.3364027
• 摩尔折射率: 92.8022 cm^3
• 极化性: 35.824055 Å^3
• 极化表面积: 73.24 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: 2
• Log P: -0.01
• LOG S: -1.63
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6