1-(1,4-dithiepan-6-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 612898
• 分子式: C20H26N4OS2
• 平均质量: 402.57664
• 单一同位素质量: 402.15480347
• SMILES: N1(C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C1CSCCSC1
• Canonical SMILES: O=C(C1CCCN1C1CSCCSC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N4OS2/c1-15-21-8-10-23(15)17-6-4-16(5-7-17)22-20(25)19-3-2-9-24(19)18-13-26-11-12-27-14-18/h4-8,10,18-19H,2-3,9,11-14H2,1H3,(H,22,25)
• InChIKey: NNPZXYCXRCYNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.551147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72135454
• LogD (pH = 7.4): 1.838853
• Log P: 2.5600471
• 摩尔折射率: 126.3848 cm^3
• 极化性: 44.983917 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4