(3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 825536
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-13(9-18-17(19-12)20(2)3)16(24)22-10-14(15(23)11-22)21-7-5-4-6-8-21/h9,14-15,23H,4-8,10-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: JGMMTCZNPLGDRQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1651535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.088773
• LogD (pH = 7.4): -0.32253337
• Log P: 0.39284578
• 摩尔折射率: 94.385 cm^3
• 极化性: 35.248787 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3