(5S,9aS,9bS)-5-[2-(methylsulfanyl)pyrimidin-5-yl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 392328
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cnc(nc1)SC)CCc1ccccc1)CCC2
• Canonical SMILES: CSc1ncc(cn1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4OS/c1-28-21-23-13-17(14-24-21)19-12-18-15-25(11-8-16-6-3-2-4-7-16)20(27)22(18)9-5-10-26(19)22/h2-4,6-7,13-14,18-19H,5,8-12,15H2,1H3/t18-,19-,22-/m0/s1
• InChIKey: OBJMWGWEBUOSRG-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2-(methylsulfanyl)pyrimidin-5-yl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[2-(methylsulfanyl)pyrimidin-5-yl]-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(methylthio)-5-pyrimidinyl]-2-(2-phenylethyl)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): 1.2250884
• LogD (pH = 7.4): 2.7979102
• Log P: 3.0773668
• 摩尔折射率: 113.5401 cm^3
• 极化性: 43.85326 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4