N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(4-hydroxyphenyl)benzamide

• ChemBase编号: 645360
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N12[C@@H](C[C@H](NC(=O)c3ccc(c4ccc(cc4)O)cc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C21H25N3O2/c1-23-10-11-24-13-18(12-19(24)14-23)22-21(26)17-4-2-15(3-5-17)16-6-8-20(25)9-7-16/h2-9,18-19,25H,10-14H2,1H3,(H,22,26)/t18-,19-/m0/s1
• InChIKey: FZXJQJSMJDXUEJ-OALUTQOASA-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]-4-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-(4-hydroxyphenyl)benzamide
• 别名: 4'-hydroxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.86345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7326774
• LogD (pH = 7.4): 0.98416734
• Log P: 2.0439303
• 摩尔折射率: 103.4562 cm^3
• 极化性: 41.06142 Å^3
• 极化表面积: 55.81 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: 1.12
• LOG S: -2.14
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3