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

• ChemBase编号: 791229
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)CCN1C(=O)CCCCC1
• Canonical SMILES: O=C(N[C@@H]1CN2[C@@H](C1)C(=O)N(CC2=O)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C17H26N4O4/c1-19-11-16(24)21-10-12(9-13(21)17(19)25)18-14(22)6-8-20-7-4-2-3-5-15(20)23/h12-13H,2-11H2,1H3,(H,18,22)/t12-,13-/m0/s1
• InChIKey: SNHBXVDGBFHTJB-STQMWFEESA-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]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.453508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1096478
• LogD (pH = 7.4): -2.1096475
• Log P: -2.1096475
• 摩尔折射率: 89.6028 cm^3
• 极化性: 34.79905 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.17
• LOG S: -1.21
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4