(3S,4R)-1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 788557
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCCc1c(OC)cccc1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-20-10-6-5-9-17(20)11-12-23-21(25)15-24-13-18(19(14-24)22(26)27)16-7-3-2-4-8-16/h2-10,18-19H,11-15H2,1H3,(H,23,25)(H,26,27)/t18-,19+/m0/s1
• InChIKey: KPNAOVNJNWLQCB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-{[2-(2-methoxyphenyl)ethyl]amino}-2-oxoethyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4681816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49086037
• LogD (pH = 7.4): -0.546915
• Log P: -0.49035957
• 摩尔折射率: 106.8159 cm^3
• 极化性: 41.530186 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 3.25
• LOG S: -4.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8