N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 688061
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H24N4O4/c1-21-12-18(25)23-10-14(8-15(23)19(21)26)20-17(24)11-22-6-7-27-16-5-3-2-4-13(16)9-22/h2-5,14-15H,6-12H2,1H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: MOMQTRBGYADOOW-CABCVRRESA-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-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0587845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.168027
• LogD (pH = 7.4): -1.3285168
• Log P: -1.294418
• 摩尔折射率: 97.6417 cm^3
• 极化性: 37.962204 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.66
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3