N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-chloro-4-hydroxyphenyl)acetamide

• ChemBase编号: 545092
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H18ClN3O4/c1-19-8-15(23)20-7-10(6-12(20)16(19)24)18-14(22)5-9-2-3-13(21)11(17)4-9/h2-4,10,12,21H,5-8H2,1H3,(H,18,22)/t10-,12-/m0/s1
• InChIKey: ZBKMFAPGCOPJOV-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-chloro-4-hydroxyphenyl)acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(3-chloro-4-hydroxyphenyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9332595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44796175
• LogD (pH = 7.4): -0.55706847
• Log P: -0.44637424
• 摩尔折射率: 86.6135 cm^3
• 极化性: 33.53553 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.14
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3