2-(4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 579167
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22N2O3/c17-15-9-18(8-14(15)12-3-4-12)7-11-1-5-13(6-2-11)21-10-16(19)20/h1-2,5-6,12,14-15H,3-4,7-10,17H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: FYTOTACWXJJOAA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1009073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6245983
• LogD (pH = 7.4): -1.3354789
• Log P: -1.2554795
• 摩尔折射率: 79.4287 cm^3
• 极化性: 31.524418 Å^3
• 极化表面积: 75.79 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -4.25
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6