(5S,9aS,9bS)-5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 389440
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(Sc3n(cnn3)C)cc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(o1)Sc1nncn1C)Cc1ccccc1C
• InChI: InChI=1S/C24H27N5O2S/c1-16-6-3-4-7-17(16)13-28-14-18-12-19(29-11-5-10-24(18,29)22(28)30)20-8-9-21(31-20)32-23-26-25-15-27(23)2/h3-4,6-9,15,18-19H,5,10-14H2,1-2H3/t18-,19-,24-/m0/s1
• InChIKey: CCQRMUBZCQZSGY-JXQFQVJHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}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): 0.85578346
• LogD (pH = 7.4): 2.5748775
• Log P: 3.0859256
• 摩尔折射率: 126.3264 cm^3
• 极化性: 47.880306 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.51
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5