(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 363786
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H24F3N5O/c1-22-6-8-23(9-7-22)13-10-24(11-14(13)25)15-20-5-3-12(21-15)2-4-16(17,18)19/h3,5,13-14,25H,2,4,6-11H2,1H3/t13-,14-/m0/s1
• InChIKey: XNIHNGNBPKNHIK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9581758
• LogD (pH = 7.4): 0.7957269
• Log P: 1.4268728
• 摩尔折射率: 89.4325 cm^3
• 极化性: 33.221878 Å^3
• 极化表面积: 55.73 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: 0.11
• LOG S: -0.91
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4