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

• ChemBase编号: 592188
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)COC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-26-14-18-7-8-20(28-18)19-11-15-13-23(16-5-3-6-17(12-16)27-2)21(25)22(15)9-4-10-24(19)22/h3,5-8,12,15,19H,4,9-11,13-14H2,1-2H3/t15-,19-,22-/m0/s1
• InChIKey: MVAVIRXFBSATGC-OHEPNIRZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[5-(methoxymethyl)furan-2-yl]-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[5-(methoxymethyl)furan-2-yl]-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(methoxymethyl)-2-furyl]-2-(3-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): -0.32049337
• LogD (pH = 7.4): 1.4272319
• Log P: 2.0370514
• 摩尔折射率: 104.8796 cm^3
• 极化性: 40.79192 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: -2.78
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3