1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 595032
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O/c1-12-4-5-15-19(13(12)2)21-17(20-15)6-7-18(24)23-10-14-8-9-22(3)16(14)11-23/h4-5,14,16H,6-11H2,1-3H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: PXCLFLKHIUVUSL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 4,5-dimethyl-2-{3-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-3-oxopropyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.600105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7981769
• LogD (pH = 7.4): 0.5574693
• Log P: 1.8473208
• 摩尔折射率: 95.271 cm^3
• 极化性: 37.8752 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3