(3S,4S)-1-[3-(3-methoxyphenyl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 748346
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(OC)ccc1)C(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-12(2)15-10-19(11-16(15)18(21)22)17(20)8-7-13-5-4-6-14(9-13)23-3/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: CDCRIRHLADXOSA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3-methoxyphenyl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(3-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(3-methoxyphenyl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.368796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2588638
• LogD (pH = 7.4): -0.49254915
• Log P: 2.419311
• 摩尔折射率: 87.2935 cm^3
• 极化性: 34.104977 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.96
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6