(5S,9aS,9bS)-2-methyl-5-(2,4,6-trimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 373829
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1OC)OC)OC)C)CCC2
• Canonical SMILES: COc1cc(OC)cc(c1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-20-11-12-8-14(21-7-5-6-19(12,21)18(20)22)17-15(24-3)9-13(23-2)10-16(17)25-4/h9-10,12,14H,5-8,11H2,1-4H3/t12-,14-,19-/m0/s1
• InChIKey: NWUYXRMVCLDVIY-PJFSTRORSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-(2,4,6-trimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-(2,4,6-trimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-(2,4,6-trimethoxyphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84201115
• LogD (pH = 7.4): 0.81869483
• Log P: 1.2077259
• 摩尔折射率: 94.1929 cm^3
• 极化性: 36.85741 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.5
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 1