(3S,4S)-4-cyclopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 632340
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [C@@H]1([C@@H](CN(C1)c1nc(C(=O)N2CCCC2)cnc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C17H22N4O3/c22-16(20-5-1-2-6-20)14-7-18-8-15(19-14)21-9-12(11-3-4-11)13(10-21)17(23)24/h7-8,11-13H,1-6,9-10H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: KICNOBBPNXHYKP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5030203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2416133
• LogD (pH = 7.4): -2.6272068
• Log P: 0.7473267
• 摩尔折射率: 87.973 cm^3
• 极化性: 33.018627 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.35
• LOG S: -3.22
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4