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

• ChemBase编号: 351018
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@H]([C@@H](C1)CO)CO)N1CCOCC1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O5/c1-18(2,16(25)26)14-7-19-17(20-15(14)21-3-5-27-6-4-21)22-8-12(10-23)13(9-22)11-24/h7,12-13,23-24H,3-6,8-11H2,1-2H3,(H,25,26)/t12-,13-/m0/s1
• InChIKey: IXLBMCUVOHTEDP-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7103465
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.2948567
• LogD (pH = 7.4): -2.054614
• Log P: -1.2670833
• 摩尔折射率: 101.4406 cm^3
• 极化性: 37.69878 Å^3
• 极化表面积: 119.25 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: -0.82
• LOG S: -0.88
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 6