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

• ChemBase编号: 373518
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H26N4O3/c23-13-15-11-22(10-14(15)9-21-5-7-24-8-6-21)12-16-1-2-18(25-16)17-3-4-19-20-17/h1-4,14-15,23H,5-13H2,(H,19,20)/t14-,15-/m1/s1
• InChIKey: HTRHNYVTKRGYNK-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.204656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7837956
• LogD (pH = 7.4): -1.7185175
• Log P: 0.06789545
• 摩尔折射率: 96.266 cm^3
• 极化性: 38.124683 Å^3
• 极化表面积: 77.76 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: -0.37
• LOG S: -0.4
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6