(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 777303
• 分子式: C24H24ClN3O3S
• 平均质量: 469.98366
• 单一同位素质量: 469.12269032
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(c2c(s1)cccc2)Cl)COCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@H]1C[C@@H](C2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C24H24ClN3O3S/c25-22-17-8-4-5-9-20(17)32-21(22)11-26-16-10-19-23(29)27-18(24(30)28(19)12-16)14-31-13-15-6-2-1-3-7-15/h1-9,16,18-19,26H,10-14H2,(H,27,29)/t16-,18-,19-/m0/s1
• InChIKey: YVSBMNVFEKUAIA-WDSOQIARSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(3-chloro-1-benzothien-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.235327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5975912
• LogD (pH = 7.4): 2.329928
• Log P: 3.0353003
• 摩尔折射率: 123.483 cm^3
• 极化性: 49.57331 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.44
• LOG S: -3.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7