3-[(3,3-dimethylcyclohexyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 739363
• 分子式: C25H37N5O3S
• 平均质量: 487.65798
• 单一同位素质量: 487.26171107
• SMILES: S(=O)(=O)(c1cc(NC2CC(CCC2)(C)C)cc(C(=O)NCCCn2cncc2)c1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NC2CCCC(C2)(C)C)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C25H37N5O3S/c1-25(2)8-5-7-21(18-25)28-22-15-20(24(31)27-9-6-11-29-14-10-26-19-29)16-23(17-22)34(32,33)30-12-3-4-13-30/h10,14-17,19,21,28H,3-9,11-13,18H2,1-2H3,(H,27,31)
• InChIKey: QNBQNIFOZUWTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-dimethylcyclohexyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(3,3-dimethylcyclohexyl)amino]-N-[3-(imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(3,3-dimethylcyclohexyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.130438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7983587
• LogD (pH = 7.4): 2.264059
• Log P: 2.3327441
• 摩尔折射率: 136.563 cm^3
• 极化性: 52.16186 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.59
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8