(3S,4R)-4-(3-fluorophenyl)-1-[3-(3-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 731530
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCCOc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)OCCCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C21H24FNO4/c1-26-17-7-3-8-18(12-17)27-10-4-9-23-13-19(20(14-23)21(24)25)15-5-2-6-16(22)11-15/h2-3,5-8,11-12,19-20H,4,9-10,13-14H2,1H3,(H,24,25)/t19-,20+/m0/s1
• InChIKey: CIFRTVKNITVNPP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(3-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(3-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[3-(3-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.18928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43115583
• LogD (pH = 7.4): 0.4241644
• Log P: 0.43211395
• 摩尔折射率: 100.2788 cm^3
• 极化性: 38.831844 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -7.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8