1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 374904
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@](C(C1)(C)C)(C)O)Cc1ccncc1
• InChI: InChI=1S/C16H25N3O2/c1-15(2)11-19(12-16(15,3)21)14(20)10-18(4)9-13-5-7-17-8-6-13/h5-8,21H,9-12H2,1-4H3/t16-/m0/s1
• InChIKey: OCYHXLPEUJISKX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3R)-3,4,4-trimethyl-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0457109
• LogD (pH = 7.4): 0.21676914
• Log P: 0.32571465
• 摩尔折射率: 82.4004 cm^3
• 极化性: 32.308064 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.67
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4