[(3R,4R)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 454834
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1)c1c(C)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H30N4O/c1-17-6-2-3-7-21(17)25-12-18(10-22-25)11-24-14-19(20(15-24)16-26)13-23-8-4-5-9-23/h2-3,6-7,10,12,19-20,26H,4-5,8-9,11,13-16H2,1H3/t19-,20-/m1/s1
• InChIKey: FBFNAESZRNAUSC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0334752
• LogD (pH = 7.4): -0.76865345
• Log P: 1.9739258
• 摩尔折射率: 107.4154 cm^3
• 极化性: 41.660583 Å^3
• 极化表面积: 44.53 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: 1.77
• LOG S: -2.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6