(3aS,6aS)-5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 593472
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H26N2O/c1-18(2)9-15-8-13(4-5-17(15)21-18)10-20-11-14-6-7-19(3)16(14)12-20/h4-5,8,14,16H,6-7,9-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: HVUAJJCRUOGUDO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1775532
• LogD (pH = 7.4): 0.23261423
• Log P: 2.4666486
• 摩尔折射率: 86.701 cm^3
• 极化性: 33.906387 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.29
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2