[(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 633778
• 分子式: C15H23ClN2OS
• 平均质量: 314.87392
• 单一同位素质量: 314.12196205
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1sc(cc1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H23ClN2OS/c16-15-4-3-14(20-15)10-18-8-12(13(9-18)11-19)7-17-5-1-2-6-17/h3-4,12-13,19H,1-2,5-11H2/t12-,13-/m1/s1
• InChIKey: OYQLUJRUCVJFOZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-chloro-2-thienyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6580172
• LogD (pH = 7.4): -0.58636826
• Log P: 2.057608
• 摩尔折射率: 84.8671 cm^3
• 极化性: 33.381073 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5