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

• ChemBase编号: 795182
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc2c(n1CC)cccc2)SCCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCn1c(SCCC(=O)N2C[C@H]3[C@@H](C2)N(CC3)C)nc2c1cccc2
• InChI: InChI=1S/C19H26N4OS/c1-3-23-16-7-5-4-6-15(16)20-19(23)25-11-9-18(24)22-12-14-8-10-21(2)17(14)13-22/h4-7,14,17H,3,8-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: JZMAAGLPJLLHPU-WMLDXEAASA-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-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]propan-1-one
• 别名: 1-ethyl-2-({3-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-3-oxopropyl}thio)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.627378
• LogD (pH = 7.4): 1.1085116
• Log P: 2.3767197
• 摩尔折射率: 102.5653 cm^3
• 极化性: 41.01534 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5