(3S,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 357522
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(c2nc(ccn2)OC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccnc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-19-11-4-5-14-13(15-11)16-6-9(8-2-3-8)10(7-16)12(17)18/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18)/t9-,10+/m0/s1
• InChIKey: JOJMIQGQZAAOJV-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(4-methoxy-2-pyrimidinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.655417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.078898616
• LogD (pH = 7.4): -1.5808579
• Log P: 0.63807696
• 摩尔折射率: 69.3195 cm^3
• 极化性: 26.057121 Å^3
• 极化表面积: 75.55 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: 2.35
• LOG S: -2.73
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4