(3S,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 650736
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)C2CCC2)CC1)C1CC1)C(=O)O
• Canonical SMILES: O=C(C1CCC1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H28N2O3/c21-17(13-2-1-3-13)19-8-6-14(7-9-19)20-10-15(12-4-5-12)16(11-20)18(22)23/h12-16H,1-11H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: HCKGFFPBYDGLHT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4496074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6484543
• LogD (pH = 7.4): -1.6455696
• Log P: -1.6454663
• 摩尔折射率: 87.1565 cm^3
• 极化性: 34.232433 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: 1.71
• LOG S: -3.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4