N-[3-(dimethylcarbamoyl)phenyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 835300
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)Nc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)Nc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C23H27N3O2/c1-25(2)21(27)18-7-5-8-19(16-18)24-22(28)26-14-12-23(13-15-26)11-10-17-6-3-4-9-20(17)23/h3-9,16H,10-15H2,1-2H3,(H,24,28)
• InChIKey: YTQIIYHXABWJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)phenyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)phenyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]phenyl}-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.064948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.243687
• LogD (pH = 7.4): 3.2436862
• Log P: 3.243687
• 摩尔折射率: 112.7626 cm^3
• 极化性: 41.962452 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2