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

• ChemBase编号: 313388
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(Sc5n(cnn5)C)cc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(o1)Sc1nncn1C)c1ccccc1
• InChI: InChI=1S/C22H23N5O2S/c1-25-14-23-24-21(25)30-19-9-8-18(29-19)17-12-15-13-26(16-6-3-2-4-7-16)20(28)22(15)10-5-11-27(17)22/h2-4,6-9,14-15,17H,5,10-13H2,1H3/t15-,17-,22-/m0/s1
• InChIKey: GMNUCZQNNCBSQI-YHEJKZAPSA-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-phenyl-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-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-2-phenylhexahydro-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): 0.404273
• LogD (pH = 7.4): 2.0839765
• Log P: 2.5059896
• 摩尔折射率: 116.4502 cm^3
• 极化性: 44.269863 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.55
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4