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

• ChemBase编号: 647972
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C17H30N4O/c1-2-21-10-15(8-18-21)9-20-12-16(17(13-20)14-22)11-19-6-4-3-5-7-19/h8,10,16-17,22H,2-7,9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: ITSPPRPEJGYXBX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -0.81
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.45

JChem

• 摩尔折射率: 102.2655 cm^3
• 极化性: 35.048584 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.326403
• LogD (pH = 7.4): -2.0136259
• Log P: 0.6039226