(1R,3S)-3-{4-[(furan-2-ylmethyl)carbamoyl]piperidine-1-carbonyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 535563
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(N1CCC(C(=O)NCc2occc2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)C(=O)O)NCc1ccco1
• InChI: InChI=1S/C18H24N2O5/c21-16(19-11-15-2-1-9-25-15)12-5-7-20(8-6-12)17(22)13-3-4-14(10-13)18(23)24/h1-2,9,12-14H,3-8,10-11H2,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: LGYLPPDUDFLHFL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[(furan-2-ylmethyl)carbamoyl]piperidine-1-carbonyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{4-[(furan-2-ylmethyl)carbamoyl]piperidine-1-carbonyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[(4-{[(2-furylmethyl)amino]carbonyl}piperidin-1-yl)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4573607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49561247
• LogD (pH = 7.4): -2.2598355
• Log P: 0.5833057
• 摩尔折射率: 89.2047 cm^3
• 极化性: 34.543953 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.13
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5