2-{2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 508616
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@H](CC1)N(C)C)N1CCOCC1
• Canonical SMILES: CN([C@H]1CCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-19-17(23-6-5-13(12-23)21(3)4)20-15(14)22-7-9-26-10-8-22/h11,13H,5-10,12H2,1-4H3,(H,24,25)/t13-/m0/s1
• InChIKey: DMTNCEYZQIJEGD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.4886003
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.031482
• LogD (pH = 7.4): -0.7180252
• Log P: -0.72171336
• 摩尔折射率: 101.8823 cm^3
• 极化性: 37.904926 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.48
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5