[(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 820316
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H26FN3O/c21-18-4-6-20-15(9-18)3-5-19(22-20)13-24-11-16(17(12-24)14-25)10-23-7-1-2-8-23/h3-6,9,16-17,25H,1-2,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: ISBMXZNDWMZBHR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8651302
• LogD (pH = 7.4): -0.8887886
• Log P: 1.7565144
• 摩尔折射率: 97.628 cm^3
• 极化性: 39.065067 Å^3
• 极化表面积: 39.6 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: 1.35
• LOG S: -1.85
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5