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

• ChemBase编号: 783370
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: CN(CC(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-17(2)12-21(13-18(17,23)15-4-5-15)16(22)11-20(3)10-14-6-8-19-9-7-14/h6-9,15,23H,4-5,10-13H2,1-3H3/t18-/m1/s1
• InChIKey: LEIGINKANXOEFJ-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62194145
• LogD (pH = 7.4): 0.6405384
• Log P: 0.74948394
• 摩尔折射率: 89.5938 cm^3
• 极化性: 35.262436 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5