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

• ChemBase编号: 795043
• 分子式: C19H25ClN2O2S
• 平均质量: 380.932
• 单一同位素质量: 380.13252673
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C19H25ClN2O2S/c20-19-16-3-1-2-4-17(16)25-18(19)12-22-10-14(15(11-22)13-23)9-21-5-7-24-8-6-21/h1-4,14-15,23H,5-13H2/t14-,15-/m1/s1
• InChIKey: QSHGBZRSSOMLLO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5195796
• LogD (pH = 7.4): 0.6903015
• Log P: 2.362897
• 摩尔折射率: 103.475 cm^3
• 极化性: 41.54515 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: 3.07
• LOG S: -3.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5