(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 669011
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C)N1CCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-10-20(23-21(22-14)24-7-2-3-8-24)25-9-6-16(17(26)12-25)15-4-5-18-19(11-15)28-13-27-18/h4-5,10-11,16-17,26H,2-3,6-9,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: DRDYOGLMAMYIJI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454675
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2483288
• LogD (pH = 7.4): 2.5519094
• Log P: 2.9737072
• 摩尔折射率: 107.8085 cm^3
• 极化性: 40.309914 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.82
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 3