(3aR,6aS)-2-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase编号: 417718
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(c(cc1C)OCC)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C20H32N2O/c1-6-23-20-7-15(4)16(8-19(20)14(2)3)11-22-12-17-9-21(5)10-18(17)13-22/h7-8,14,17-18H,6,9-13H2,1-5H3/t17-,18+
• InChIKey: HNEOOTVNGMHBQL-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC传统名: (3aR,6aS)-2-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• 别名: (3aR*,6aS*)-2-(4-ethoxy-5-isopropyl-2-methylbenzyl)-5-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9693165
• LogD (pH = 7.4): 0.4848207
• Log P: 3.4450328
• 摩尔折射率: 98.654 cm^3
• 极化性: 38.25723 Å^3
• 极化表面积: 15.71 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: 3.95
• LOG S: -3.87
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5