N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 817580
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(ncc(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)cn1)N1CCOCC1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H26N6O2/c1-21-2-3-23-11-14(8-15(23)12-21)20-16(24)13-9-18-17(19-10-13)22-4-6-25-7-5-22/h9-10,14-15H,2-8,11-12H2,1H3,(H,20,24)/t14-,15-/m0/s1
• InChIKey: UHHXJSKTZVOMHO-GJZGRUSLSA-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-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.786108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.36599
• LogD (pH = 7.4): -1.6268642
• Log P: -0.43388572
• 摩尔折射率: 96.4525 cm^3
• 极化性: 36.204777 Å^3
• 极化表面积: 73.83 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.27
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3