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

• ChemBase编号: 487252
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CCc1cnccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)CCc1cccnc1
• InChI: InChI=1S/C16H20N4O3/c1-19-10-15(22)20-9-12(7-13(20)16(19)23)18-14(21)5-4-11-3-2-6-17-8-11/h2-3,6,8,12-13H,4-5,7,9-10H2,1H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: OJAQYPHLDIXKMS-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]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.189831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6118692
• LogD (pH = 7.4): -1.5212796
• Log P: -1.5199573
• 摩尔折射率: 82.2719 cm^3
• 极化性: 31.911238 Å^3
• 极化表面积: 82.61 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: -2.37
• LOG S: 0.5
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4