[(3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 700206
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H32N4O3/c25-14-17-13-24(12-16(17)11-23-6-8-27-9-7-23)20(26)18-10-21-22-19(18)15-4-2-1-3-5-15/h10,15-17,25H,1-9,11-14H2,(H,21,22)/t16-,17-/m1/s1
• InChIKey: KIDRJAOTYIJUBB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.198162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92921245
• LogD (pH = 7.4): 0.48649412
• Log P: 0.6560401
• 摩尔折射率: 105.3562 cm^3
• 极化性: 40.03806 Å^3
• 极化表面积: 81.69 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: 2
• Log P: 0.04
• LOG S: -3.29
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5