(3S,4S)-1-[6-(piperidin-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 330273
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: [C@@H]1([C@@H](CN(c2cc(N3CCCCC3)ncn2)C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1ncnc(c1)N1CCCCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)13-9-21(10-14(13)17(22)23)16-8-15(18-11-19-16)20-6-4-3-5-7-20/h8,11-14H,3-7,9-10H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: ZFRMGBMETFLLPP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(piperidin-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[6-(1-piperidinyl)-4-pyrimidinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9263842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0320895
• LogD (pH = 7.4): 0.4826486
• Log P: 1.052714
• 摩尔折射率: 91.5966 cm^3
• 极化性: 33.821796 Å^3
• 极化表面积: 69.56 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: 2.59
• LOG S: -3.34
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4