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

• ChemBase编号: 513993
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)COC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C23H28N2O4/c1-27-15-18-8-9-21(29-18)19-12-17-14-24(13-16-6-3-4-7-20(16)28-2)22(26)23(17)10-5-11-25(19)23/h3-4,6-9,17,19H,5,10-15H2,1-2H3/t17-,19-,23-/m0/s1
• InChIKey: HURDHYKHAPBZQX-LTMIRXACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3830647
• LogD (pH = 7.4): 1.3832033
• Log P: 2.103566
• 摩尔折射率: 109.7146 cm^3
• 极化性: 42.63998 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.7
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 4