4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 484512
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-12-16(13(2)20-17(12)19(24)25)18(23)21-15-8-9-22(11-15)10-14-6-4-3-5-7-14/h3-7,15,20H,8-11H2,1-2H3,(H,21,23)(H,24,25)/t15-/m0/s1
• InChIKey: CXBXERDRWICNLV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-({[(3S)-1-benzylpyrrolidin-3-yl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3688397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.62032706
• LogD (pH = 7.4): -0.6727579
• Log P: -0.6201662
• 摩尔折射率: 97.3148 cm^3
• 极化性: 36.338833 Å^3
• 极化表面积: 85.43 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: 3
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5