N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 608713
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-3-4-17-14(9-20(25)26-18(17)7-13)8-19(24)21-15-10-16-12-22(2)5-6-23(16)11-15/h3-4,7,9,15-16H,5-6,8,10-12H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: RHOYHWRIAZYNSK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.369079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0774405
• LogD (pH = 7.4): -0.40002513
• Log P: 1.010969
• 摩尔折射率: 100.1631 cm^3
• 极化性: 38.68274 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.56
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3