(5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 412648
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)ccc(c3)Cl)C)CCC2
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H21ClN2O2/c1-21-10-14-9-16(22-6-2-5-19(14,22)18(21)23)13-7-12-8-15(20)3-4-17(12)24-11-13/h3-4,7-8,14,16H,2,5-6,9-11H2,1H3/t14-,16-,19-/m0/s1
• InChIKey: DZUWPBLNZRJMJU-QOKNQOGYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(6-chloro-2H-chromen-3-yl)-2-methylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45910877
• LogD (pH = 7.4): 1.314455
• Log P: 2.218196
• 摩尔折射率: 94.1853 cm^3
• 极化性: 36.461105 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1