(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chlorothiophen-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 321121
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)COCc1ccccc1
• Canonical SMILES: Clc1ccc(s1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C20H22ClN3O3S/c21-18-7-6-15(28-18)9-22-14-8-17-19(25)23-16(20(26)24(17)10-14)12-27-11-13-4-2-1-3-5-13/h1-7,14,16-17,22H,8-12H2,(H,23,25)/t14-,16-,17-/m0/s1
• InChIKey: ORDVMHINJAYCDI-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chlorothiophen-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chlorothiophen-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(5-chloro-2-thienyl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.109312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44748423
• LogD (pH = 7.4): 1.283581
• Log P: 2.0165164
• 摩尔折射率: 106.4086 cm^3
• 极化性: 42.143814 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: 3.06
• LOG S: -2.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7