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

• ChemBase编号: 604230
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-14-18(9-21-19(22-14)15-5-6-15)20(26)24-11-16(17(12-24)13-25)10-23-7-3-2-4-8-23/h9,15-17,25H,2-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: JDHBTMPFMJNEEV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-cyclopropyl-4-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): -2.77568
• LogD (pH = 7.4): -1.2409552
• Log P: 0.6219728
• 摩尔折射率: 102.222 cm^3
• 极化性: 38.81283 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5