(2S,3R)-2-amino-3-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 405328
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)C)N1CCOCC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)N)O
• InChI: InChI=1S/C18H29N5O3/c1-12(24)17(19)18(25)23-5-3-14(4-6-23)15-11-16(21-13(2)20-15)22-7-9-26-10-8-22/h11-12,14,17,24H,3-10,19H2,1-2H3/t12-,17+/m1/s1
• InChIKey: GYDDSGCUPNLWMI-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: (2R,3S)-3-amino-4-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-4-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7336218
• LogD (pH = 7.4): -0.6251336
• Log P: 0.012668709
• 摩尔折射率: 99.5684 cm^3
• 极化性: 38.00553 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4