3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-methoxy-6-methylphenyl)urea

• ChemBase编号: 382540
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N12[C@@H](C[C@H](NC(=O)Nc3c(OC)cccc3C)C1)CN(CC2)C
• Canonical SMILES: COc1cccc(c1NC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-5-4-6-15(23-3)16(12)19-17(22)18-13-9-14-11-20(2)7-8-21(14)10-13/h4-6,13-14H,7-11H2,1-3H3,(H2,18,19,22)/t13-,14-/m0/s1
• InChIKey: HAJLGVIADWUKJI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-methoxy-6-methylphenyl)urea
• IUPAC传统名: 3-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-(2-methoxy-6-methylphenyl)urea
• 别名: N-(2-methoxy-6-methylphenyl)-N'-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 12.082584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7160575
• LogD (pH = 7.4): -0.017779984
• Log P: 1.3305699
• 摩尔折射率: 92.3048 cm^3
• 极化性: 35.11409 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.45
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3