N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 453950
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-16(2)8-13(20)7-14(22-16)15(21)17-11-6-12-10-18(3)4-5-19(12)9-11/h7,11-12H,4-6,8-10H2,1-3H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: LZPWWUWGDFQBLB-RYUDHWBXSA-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]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.337987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.614539
• LogD (pH = 7.4): -0.8557845
• Log P: -0.19115916
• 摩尔折射率: 85.0989 cm^3
• 极化性: 32.813435 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2