1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 743765
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC(=O)N1CCC(C1)(O)CN(C)C)Cc1ccncc1
• InChI: InChI=1S/C16H26N4O2/c1-18(2)12-16(22)6-9-20(13-16)15(21)11-19(3)10-14-4-7-17-8-5-14/h4-5,7-8,22H,6,9-13H2,1-3H3
• InChIKey: ZEXXKFFFPBFWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.98328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5515814
• LogD (pH = 7.4): -2.691184
• Log P: -0.98412395
• 摩尔折射率: 86.9116 cm^3
• 极化性: 33.835865 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -0.81
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6