(3aR,6aR)-N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 399839
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1cc(on1)c1c(Cl)cccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-23-9-12-7-20-10-18(12,11-23)17(24)21-8-13-6-16(25-22-13)14-4-2-3-5-15(14)19/h2-6,12,20H,7-11H2,1H3,(H,21,24)/t12-,18-/m1/s1
• InChIKey: BAPPMYAGMZVXQD-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.708105
• LogD (pH = 7.4): -2.6935143
• Log P: 0.82248366
• 摩尔折射率: 96.4328 cm^3
• 极化性: 38.52227 Å^3
• 极化表面积: 70.4 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.75
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4