(3S,5S)-5-(cyclopropylcarbamoyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 544596
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(C(=O)N2C[C@@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H](C[C@@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-11-3-6-16-12(2)18(28-17(16)7-11)20(25)23-9-13(8-14(10-23)21(26)27)19(24)22-15-4-5-15/h3,6-7,13-15H,4-5,8-10H2,1-2H3,(H,22,24)(H,26,27)/t13-,14-/m0/s1
• InChIKey: NQUJQMRQNOTERV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.636471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9488496
• LogD (pH = 7.4): -0.82839143
• Log P: 1.8671736
• 摩尔折射率: 101.9747 cm^3
• 极化性: 39.782757 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.35
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4