N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 604339
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N[C@@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H23N5O3/c1-9-10(2)18-21(11(9)3)7-14(22)17-12-5-13-16(24)19(4)8-15(23)20(13)6-12/h12-13H,5-8H2,1-4H3,(H,17,22)/t12-,13+/m1/s1
• InChIKey: IFMVVYLOOGXZCE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.980517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6366539
• LogD (pH = 7.4): -1.634434
• Log P: -1.6344056
• 摩尔折射率: 98.2906 cm^3
• 极化性: 33.103085 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -1.53
• LOG S: -1.63
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3