[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 747839
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)cc(n[nH]1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H32N4O3/c1-13(2)17-7-18(21-20-17)19(26)23-9-15(16(10-23)12-25)8-22-5-3-14(11-24)4-6-22/h7,13-16,24-25H,3-6,8-12H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: OUGXPBZUJSKVNI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(5-isopropyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.83518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5377307
• LogD (pH = 7.4): -1.9878267
• Log P: -0.72629106
• 摩尔折射率: 102.7007 cm^3
• 极化性: 38.853172 Å^3
• 极化表面积: 92.69 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: 3
• Log P: -1.28
• LOG S: -2.07
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6