[(3R,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 670435
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@H](C1)CO)CN1CCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-3-6-15-9-19-14(2)20-18(15)22-11-16(17(12-22)13-23)10-21-7-4-5-8-21/h9,16-17,23H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BFAKOLQVRLWXKJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-methyl-5-propyl-4-pyrimidinyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8555048
• LogD (pH = 7.4): 0.118781865
• Log P: 2.2060268
• 摩尔折射率: 95.7438 cm^3
• 极化性: 35.989296 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.77
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6