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

• ChemBase编号: 497948
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(c(c1)OC)OC)OC)Cc1oc(cc1)C)CCC2
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C)OC
• InChI: InChI=1S/C24H30N2O5/c1-15-6-7-17(31-15)14-25-13-16-10-19(26-9-5-8-24(16,26)23(25)27)18-11-21(29-3)22(30-4)12-20(18)28-2/h6-7,11-12,16,19H,5,8-10,13-14H2,1-4H3/t16-,19-,24-/m0/s1
• InChIKey: LXDWXYXUXOGFEY-UXSWERMXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(2,4,5-trimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(2,4,5-trimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-(2,4,5-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): 0.29955134
• LogD (pH = 7.4): 1.8922731
• Log P: 2.1920068
• 摩尔折射率: 116.3461 cm^3
• 极化性: 45.085316 Å^3
• 极化表面积: 64.38 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.96
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 3