(3S,4S)-4-cyclopropyl-1-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 859659
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C(=O)N2CCCC2)cc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C18H23N3O3/c22-17(20-7-1-2-8-20)13-5-6-16(19-9-13)21-10-14(12-3-4-12)15(11-21)18(23)24/h5-6,9,12,14-15H,1-4,7-8,10-11H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: KKYGYQJTIRWPLY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[5-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7288222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14767307
• LogD (pH = 7.4): -1.6541913
• Log P: 0.39913327
• 摩尔折射率: 90.5019 cm^3
• 极化性: 33.867737 Å^3
• 极化表面积: 73.74 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: 0.53
• LOG S: -2.06
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4