(3S,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 494120
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)C2CCC2)CC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C18H30N2O3/c1-12(2)15-10-20(11-16(15)18(22)23)14-6-8-19(9-7-14)17(21)13-4-3-5-13/h12-16H,3-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: SCFPJRIHKGBNLB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5670583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1857036
• LogD (pH = 7.4): -1.1818057
• Log P: -1.181746
• 摩尔折射率: 88.9587 cm^3
• 极化性: 34.953934 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: 2.22
• LOG S: -3.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4