(3S,4S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 792078
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H24N2O2S/c1-13-15(14-4-2-3-5-18(14)23-13)10-19-11-16(17(21)12-19)20-6-8-22-9-7-20/h2-5,16-17,21H,6-12H2,1H3/t16-,17-/m0/s1
• InChIKey: OSDMZVUTGZOMRL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-methyl-1-benzothien-3-yl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8278372
• LogD (pH = 7.4): 0.6195135
• Log P: 2.4945796
• 摩尔折射率: 93.7544 cm^3
• 极化性: 37.732872 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -1.35
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3