(3aR,6aR)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 660687
• 分子式: C17H24ClN3OS
• 平均质量: 353.90996
• 单一同位素质量: 353.13286108
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCSc1ccc(Cl)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3OS/c1-21-10-13-9-19-11-17(13,12-21)16(22)20-7-2-8-23-15-5-3-14(18)4-6-15/h3-6,13,19H,2,7-12H2,1H3,(H,20,22)/t13-,17-/m1/s1
• InChIKey: QHRZRDXGIXMEAK-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.159546
• LogD (pH = 7.4): -2.1293583
• Log P: 1.4708866
• 摩尔折射率: 97.6492 cm^3
• 极化性: 38.294777 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6