N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-methyl-2-(methylamino)benzamide

• ChemBase编号: 528364
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)C
• InChI: InChI=1S/C17H26N4O/c1-12-4-5-16(18-2)15(8-12)17(22)19-13-9-14-11-20(3)6-7-21(14)10-13/h4-5,8,13-14,18H,6-7,9-11H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: GKKHRJCIKXCVJZ-KBPBESRZSA-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]-5-methyl-2-(methylamino)benzamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-methyl-2-(methylamino)benzamide
• 别名: 5-methyl-2-(methylamino)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.500226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4512824
• LogD (pH = 7.4): 0.26537037
• Log P: 1.5574948
• 摩尔折射率: 91.5741 cm^3
• 极化性: 34.23396 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.44
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3