N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 341606
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2c([nH]c1C)CCCC2=O)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)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C18H26N4O2/c1-11-16(17-14(19-11)4-3-5-15(17)23)18(24)20-12-8-13-10-21(2)6-7-22(13)9-12/h12-13,19H,3-10H2,1-2H3,(H,20,24)/t12-,13-/m0/s1
• InChIKey: BXRXUOOXYYXCEW-STQMWFEESA-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-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: 2-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1404498
• LogD (pH = 7.4): -0.38321558
• Log P: 0.27271315
• 摩尔折射率: 94.5478 cm^3
• 极化性: 35.66572 Å^3
• 极化表面积: 68.44 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: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.14
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2