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

• ChemBase编号: 621080
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)sc2c(c1C)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C20H26N2O3S/c1-14-17-4-2-3-5-18(17)26-19(14)20(24)22-11-15(16(12-22)13-23)10-21-6-8-25-9-7-21/h2-5,15-16,23H,6-13H2,1H3/t15-,16-/m1/s1
• InChIKey: FWQNQNLPHVBMKA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046476346
• LogD (pH = 7.4): 1.4603183
• Log P: 1.6288693
• 摩尔折射率: 104.0405 cm^3
• 极化性: 40.89701 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4