(5S,9aS,9bS)-2-cyclopentyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 726510
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(=O)[C@@]23N([C@H](c4cc5c(c(c4)OC)OCO5)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1cc(cc2c1OCO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H28N2O4/c1-26-18-9-14(10-19-20(18)28-13-27-19)17-11-15-12-23(16-5-2-3-6-16)21(25)22(15)7-4-8-24(17)22/h9-10,15-17H,2-8,11-13H2,1H3/t15-,17-,22-/m0/s1
• InChIKey: GCWVZUPNLRREJP-YHEJKZAPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(7-methoxy-1,3-benzodioxol-5-yl)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): 0.17913176
• LogD (pH = 7.4): 1.9198663
• Log P: 2.5010037
• 摩尔折射率: 103.4466 cm^3
• 极化性: 40.924255 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.26
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2