methyl (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 602863
• 分子式: C27H25FN2O5
• 平均质量: 476.4962032
• 单一同位素质量: 476.17475013
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)OCO2)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C27H25FN2O5/c1-33-27(32)23-13-22(15-30(23)14-17-5-10-24-25(11-17)35-16-34-24)29-26(31)20-4-2-3-19(12-20)18-6-8-21(28)9-7-18/h2-12,22-23H,13-16H2,1H3,(H,29,31)/t22-,23-/m0/s1
• InChIKey: RBMMTSVUNDUGMT-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-{[(4'-fluoro-3-biphenylyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.153898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8117175
• LogD (pH = 7.4): 3.9851491
• Log P: 3.9878762
• 摩尔折射率: 126.9499 cm^3
• 极化性: 50.267582 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.49
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6