[(3R,4S)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 778430
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C21H30N4O2/c1-17-3-4-21(25-6-2-5-22-25)18(11-17)12-24-14-19(20(15-24)16-26)13-23-7-9-27-10-8-23/h2-6,11,19-20,26H,7-10,12-16H2,1H3/t19-,20-/m1/s1
• InChIKey: CSRVOQNDXDUODW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7889512
• LogD (pH = 7.4): -0.9248781
• Log P: 1.3496279
• 摩尔折射率: 108.9489 cm^3
• 极化性: 42.334293 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6