3-[(1H-indol-3-ylmethyl)amino]-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 761967
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncccc2)cc(c1)NCc1c[nH]c2c1cccc2)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2c[nH]c3c2cccc3)cc(c1)S(=O)(=O)N1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C26H27N5O3S/c32-26(30-18-21-7-3-4-10-27-21)19-13-22(15-23(14-19)35(33,34)31-11-5-6-12-31)28-16-20-17-29-25-9-2-1-8-24(20)25/h1-4,7-10,13-15,17,28-29H,5-6,11-12,16,18H2,(H,30,32)
• InChIKey: PWQUAPFITJDVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-indol-3-ylmethyl)amino]-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(1H-indol-3-ylmethyl)amino]-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(1H-indol-3-ylmethyl)amino]-N-(2-pyridinylmethyl)-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.96157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3729825
• LogD (pH = 7.4): 2.390796
• Log P: 2.3910284
• 摩尔折射率: 137.3518 cm^3
• 极化性: 53.374138 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.87
• LOG S: -6.77
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7