3-{2-amino-4-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 408341
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCOCC2)nc(nc(c1CCC(=O)O)C)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1C[C@@H]([C@H](C1)O)N1CCOCC1)N
• InChI: InChI=1S/C16H25N5O4/c1-10-11(2-3-14(23)24)15(19-16(17)18-10)21-8-12(13(22)9-21)20-4-6-25-7-5-20/h12-13,22H,2-9H2,1H3,(H,23,24)(H2,17,18,19)/t12-,13-/m0/s1
• InChIKey: YWTWDJVBKZQBCH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[(3S*,4S*)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5349007
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.0522387
• LogD (pH = 7.4): -2.4409873
• Log P: -2.4064004
• 摩尔折射率: 93.3682 cm^3
• 极化性: 34.832623 Å^3
• 极化表面积: 125.04 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: 7
• 质子供体: 3
• Log P: -1.5
• LOG S: -0.22
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 5