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

• ChemBase编号: 492672
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1c(nccc1)NC)C2
• Canonical SMILES: CNc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C15H19N5O3/c1-16-13-10(4-3-5-17-13)14(22)18-9-6-11-15(23)19(2)8-12(21)20(11)7-9/h3-5,9,11H,6-8H2,1-2H3,(H,16,17)(H,18,22)/t9-,11-/m0/s1
• InChIKey: HTVUYBGKEAWLPM-ONGXEEELSA-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-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(methylamino)pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.3477545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4485159
• LogD (pH = 7.4): -1.2311497
• Log P: -1.2274557
• 摩尔折射率: 84.1268 cm^3
• 极化性: 31.039742 Å^3
• 极化表面积: 94.64 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: -0.48
• LOG S: -2.41
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3