(3S,5R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 746058
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2C[C@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)cn(cc1)C(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O4/c1-19(2,3)22-7-6-12(11-22)17(24)21-9-13(8-14(10-21)18(25)26)16(23)20-15-4-5-15/h6-7,11,13-15H,4-5,8-10H2,1-3H3,(H,20,23)(H,25,26)/t13-,14+/m1/s1
• InChIKey: JDFGPYSKLOPYQG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(1-tert-butylpyrrole-3-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9748037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41496685
• LogD (pH = 7.4): -2.0546205
• Log P: 1.1187261
• 摩尔折射率: 96.6348 cm^3
• 极化性: 36.899006 Å^3
• 极化表面积: 91.64 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: 2
• Log P: -0.38
• LOG S: -2.82
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5