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

• ChemBase编号: 546373
• 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)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C24H27N5O2S/c1-27-16-25-26-23(27)32-21-9-8-20(31-21)19-14-18-15-28(13-10-17-6-3-2-4-7-17)22(30)24(18)11-5-12-29(19)24/h2-4,6-9,16,18-19H,5,10-15H2,1H3/t18-,19-,24-/m0/s1
• InChIKey: ACEUPGWINNMXPW-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-phenylethyl)-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-phenylethyl)-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-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.56

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61084133
• LogD (pH = 7.4): 2.3351653
• Log P: 2.8611655
• 摩尔折射率: 126.0402 cm^3
• 极化性: 47.95851 Å^3
• 极化表面积: 67.4 Å^2