(3aR,6aR)-2-methyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 745366
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H21N5O2/c1-22-8-11-6-18-9-17(11,10-22)16(24)19-7-14-12-4-2-3-5-13(12)15(23)21-20-14/h2-5,11,18H,6-10H2,1H3,(H,19,24)(H,21,23)/t11-,17-/m1/s1
• InChIKey: NCZPESDUZZAAJH-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.199143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.6413064
• LogD (pH = 7.4): -4.600788
• Log P: -1.3862344
• 摩尔折射率: 90.5191 cm^3
• 极化性: 34.380867 Å^3
• 极化表面积: 85.83 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: 3
• Log P: 0.29
• LOG S: -3.14
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3