3-[(3R,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 354730
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c12n(ncc1CN1C[C@H]([C@@H](N3CCOCC3)CC1)CCC(=O)O)c(cc(n2)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C21H31N5O3/c1-15-11-16(2)26-21(23-15)18(12-22-26)14-24-6-5-19(25-7-9-29-10-8-25)17(13-24)3-4-20(27)28/h11-12,17,19H,3-10,13-14H2,1-2H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: IFPYYXTYDHHBGQ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.646691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7475188
• LogD (pH = 7.4): -1.9884039
• Log P: -2.0184047
• 摩尔折射率: 121.8669 cm^3
• 极化性: 42.670406 Å^3
• 极化表面积: 83.2 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: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.62
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6