2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 708910
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)N[C@@H]1C[C@H](N(C1)C)CO)N1CCOCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O4/c1-18(2,16(25)26)14-9-19-17(20-12-8-13(11-24)22(3)10-12)21-15(14)23-4-6-27-7-5-23/h9,12-13,24H,4-8,10-11H2,1-3H3,(H,25,26)(H,19,20,21)/t12-,13+/m1/s1
• InChIKey: IGGBDENISDVYDS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.4394784
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.287652
• LogD (pH = 7.4): -2.0041008
• Log P: -1.9735843
• 摩尔折射率: 103.61 cm^3
• 极化性: 38.56204 Å^3
• 极化表面积: 111.05 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: 3
• Log P: -0.6
• LOG S: -3.52
• 极化表面积: 111.05 Å^2
• 可自由旋转的化学键: 6