(2S,3R)-2-amino-3-hydroxy-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 528939
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)Cc1ncccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)N)O
• InChI: InChI=1S/C18H25N5O2/c1-13(24)16(19)18(25)22-9-5-14(6-10-22)17-21-8-11-23(17)12-15-4-2-3-7-20-15/h2-4,7-8,11,13-14,16,24H,5-6,9-10,12,19H2,1H3/t13-,16+/m1/s1
• InChIKey: SPRAOGHVWXQWEQ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: (2R,3S)-3-amino-4-oxo-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5593057
• LogD (pH = 7.4): -1.1405991
• Log P: -0.4823912
• 摩尔折射率: 94.0973 cm^3
• 极化性: 36.807102 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -1.53
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5