1-[(5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}thiophen-2-yl)methyl]pyrrolidine

• ChemBase编号: 665403
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1sc(cc1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1ccc(s1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H25N3S/c1-2-6-20-18(5-1)19-15-24(12-9-21(19)22-20)14-17-8-7-16(25-17)13-23-10-3-4-11-23/h1-2,5-8,22H,3-4,9-15H2
• InChIKey: GXOGXSDBUVIETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}thiophen-2-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}thiophen-2-yl)methyl]pyrrolidine
• 别名: 2-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.70236593
• LogD (pH = 7.4): 2.115366
• Log P: 3.8615808
• 摩尔折射率: 106.355 cm^3
• 极化性: 41.91371 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.38
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4