[(3R,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 545384
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c25-15-19-14-24(13-18(19)12-23-6-8-26-9-7-23)11-17-10-21-22-20(17)16-4-2-1-3-5-16/h10,16,18-19,25H,1-9,11-15H2,(H,21,22)/t18-,19-/m1/s1
• InChIKey: AZJLVWXVKXWFOV-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5580974
• LogD (pH = 7.4): -0.29935974
• Log P: 1.2994444
• 摩尔折射率: 105.0271 cm^3
• 极化性: 40.537437 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 0.94
• LOG S: -1.64
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6