N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2-methylphenyl)benzamide

• ChemBase编号: 706051
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1cc(c3c(C)cccc3)ccc1)C2
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1C)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C21H21N3O3/c1-13-5-2-3-8-17(13)14-6-4-7-15(9-14)20(26)23-16-10-18-21(27)22-11-19(25)24(18)12-16/h2-9,16,18H,10-12H2,1H3,(H,22,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: AOCBCGXATJMVRC-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2-methylphenyl)benzamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-(2-methylphenyl)benzamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2'-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.223384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2099508
• LogD (pH = 7.4): 1.209894
• Log P: 1.2099518
• 摩尔折射率: 101.0571 cm^3
• 极化性: 39.714973 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.23
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3