(5S,9aS,9bS)-5-(4-methoxy-2,3-dimethylphenyl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 336967
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(c(cc1)OC)C)C)Cc1oc(cc1)C)CCC2
• Canonical SMILES: COc1ccc(c(c1C)C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C24H30N2O3/c1-15-6-7-19(29-15)14-25-13-18-12-21(26-11-5-10-24(18,26)23(25)27)20-8-9-22(28-4)17(3)16(20)2/h6-9,18,21H,5,10-14H2,1-4H3/t18-,21-,24-/m0/s1
• InChIKey: IPPICBFJUJDMSF-XZOYJPPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5917623
• LogD (pH = 7.4): 2.3263795
• Log P: 3.5341923
• 摩尔折射率: 113.5021 cm^3
• 极化性: 43.556927 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.7
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3