(5S,9aS,9bS)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 341499
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(=O)[C@@]23N([C@H](C4=Cc5c(OC4)c(OC)ccc5)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1cccc2c1OCC(=C2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C24H30N2O3/c1-28-21-9-4-6-16-12-17(15-29-22(16)21)20-13-18-14-25(19-7-2-3-8-19)23(27)24(18)10-5-11-26(20)24/h4,6,9,12,18-20H,2-3,5,7-8,10-11,13-15H2,1H3/t18-,20-,24-/m0/s1
• InChIKey: PLDDTUKOSLNHFK-WXVUKLJWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)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): 0.1799737
• LogD (pH = 7.4): 1.9540932
• Log P: 2.8111818
• 摩尔折射率: 112.2569 cm^3
• 极化性: 43.752953 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2