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

• ChemBase编号: 397902
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN2O2/c22-19-5-3-4-16(10-19)21-7-6-20(26-21)14-24-12-17(18(13-24)15-25)11-23-8-1-2-9-23/h3-7,10,17-18,25H,1-2,8-9,11-15H2/t17-,18-/m1/s1
• InChIKey: WRLYSZKIKYTAMJ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8439722
• LogD (pH = 7.4): -0.34971735
• Log P: 2.6062038
• 摩尔折射率: 106.2219 cm^3
• 极化性: 42.482613 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.52
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6