2-{2-oxo-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 765205
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C20H25N5O2/c1-2-9-24-11-8-22-18(24)13-23-10-7-20(14-23)15-5-3-4-6-16(15)25(19(20)27)12-17(21)26/h3-6,8,11H,2,7,9-10,12-14H2,1H3,(H2,21,26)
• InChIKey: KVCZHXLGUUCJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{2-oxo-1'-[(1-propylimidazol-2-yl)methyl]spiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[2-oxo-1'-[(1-propyl-1H-imidazol-2-yl)methyl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8198075
• LogD (pH = 7.4): -0.16470924
• Log P: 0.442776
• 摩尔折射率: 102.5167 cm^3
• 极化性: 39.38688 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6