[(3R,4R)-1-(2-methylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 414993
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-18-7-14(8-19-13)17(23)21-10-15(16(11-21)12-22)9-20-5-3-2-4-6-20/h7-8,15-16,22H,2-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: HJWFIWIPFHFEJZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-methylpyrimidin-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.687368
• LogD (pH = 7.4): -2.147526
• Log P: -0.2939522
• 摩尔折射率: 90.2313 cm^3
• 极化性: 34.09972 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.92
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4