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

• ChemBase编号: 597792
• 分子式: C15H23ClN2O2S
• 平均质量: 330.87332
• 单一同位素质量: 330.11687667
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1sc(cc1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H23ClN2O2S/c16-15-2-1-14(21-15)10-18-8-12(13(9-18)11-19)7-17-3-5-20-6-4-17/h1-2,12-13,19H,3-11H2/t12-,13-/m1/s1
• InChIKey: VKFVCKSNVNYPBO-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0268714
• LogD (pH = 7.4): 0.25912932
• Log P: 1.43331
• 摩尔折射率: 86.4006 cm^3
• 极化性: 34.097115 Å^3
• 极化表面积: 35.94 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: 0.64
• LOG S: -1.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5