(3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 333356
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN([C@@H]1[C@H](CN(C1)Cc1c(ccs1)C)O)C2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)[nH]c1c2cccc1)Cc1sccc1C
• InChI: InChI=1S/C21H25N3OS/c1-14-7-9-26-21(14)13-23-11-19(20(25)12-23)24-8-6-16-15-4-2-3-5-17(15)22-18(16)10-24/h2-5,7,9,19-20,22,25H,6,8,10-13H2,1H3/t19-,20-/m0/s1
• InChIKey: VOVGNXKJHZPDNX-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3-methyl-2-thienyl)methyl]-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.181899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1893267
• LogD (pH = 7.4): 1.7760009
• Log P: 3.400622
• 摩尔折射率: 107.1008 cm^3
• 极化性: 42.416065 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.02
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 3