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

• ChemBase编号: 559116
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)[C@@]23N([C@H](c4oc(cc4)COC)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1OC
• InChI: InChI=1S/C22H26N2O4/c1-26-14-16-8-9-20(28-16)18-12-15-13-23(17-6-3-4-7-19(17)27-2)21(25)22(15)10-5-11-24(18)22/h3-4,6-9,15,18H,5,10-14H2,1-2H3/t15-,18-,22-/m0/s1
• InChIKey: GXAYVJFHYRXOMF-VPKVUBIPSA-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)-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)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(methoxymethyl)-2-furyl]-2-(2-methoxyphenyl)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): -0.14017776
• LogD (pH = 7.4): 1.5639296
• Log P: 2.0370514
• 摩尔折射率: 104.8796 cm^3
• 极化性: 40.79327 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.24
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3