[(3R,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 511772
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C18H30N4O2/c1-3-22-14(2)9-17(19-22)18(24)21-11-15(16(12-21)13-23)10-20-7-5-4-6-8-20/h9,15-16,23H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: HOBFLIPBMCKKAD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7574115
• LogD (pH = 7.4): -1.2903477
• Log P: 0.5459299
• 摩尔折射率: 107.3723 cm^3
• 极化性: 36.30026 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.44
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5