[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 542974
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H31N5O2/c1-23-7-2-8-24(10-9-23)11-16-12-25(13-17(16)15-26)14-18-3-4-20(27-18)19-5-6-21-22-19/h3-6,16-17,26H,2,7-15H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: JTTYZNHPQDGEES-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.204758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.155397
• LogD (pH = 7.4): -3.2443843
• Log P: 0.19347522
• 摩尔折射率: 108.107 cm^3
• 极化性: 42.646847 Å^3
• 极化表面积: 71.77 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -1.05
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6