(3S,5R)-1-[3-(3,4-dimethylphenyl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 752855
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C(=O)CCc2cc(c(cc2)C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)N1CCCC1)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N2O4/c1-15-5-6-17(11-16(15)2)7-8-20(25)24-13-18(12-19(14-24)22(27)28)21(26)23-9-3-4-10-23/h5-6,11,18-19H,3-4,7-10,12-14H2,1-2H3,(H,27,28)/t18-,19+/m1/s1
• InChIKey: ROMSPIAONZJVLB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[3-(3,4-dimethylphenyl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[3-(3,4-dimethylphenyl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[3-(3,4-dimethylphenyl)propanoyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3806024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2271782
• LogD (pH = 7.4): -0.52619153
• Log P: 2.376692
• 摩尔折射率: 107.135 cm^3
• 极化性: 41.12736 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5