(3S,4R)-4-(2-methylphenyl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 691938
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-16-8-2-3-9-17(16)18-14-23(15-19(18)20(25)26)21(27)22(10-4-5-11-22)24-12-6-7-13-24/h2-3,8-9,18-19H,4-7,10-15H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: OYWCNJKDPHFBPS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3305774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34364882
• LogD (pH = 7.4): 0.35915938
• Log P: 0.36337823
• 摩尔折射率: 104.917 cm^3
• 极化性: 40.77511 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4