(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

• ChemBase编号: 507683
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@H]([C@H](O)C)N
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1c(C)ncc2c1CCNC2)N)O
• InChI: InChI=1S/C14H22N4O2/c1-8-12(7-18-14(20)13(15)9(2)19)11-3-4-16-5-10(11)6-17-8/h6,9,13,16,19H,3-5,7,15H2,1-2H3,(H,18,20)/t9-,13+/m1/s1
• InChIKey: XXIAEYZNCQXFNE-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• 别名: N~1~-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-L-threoninamide

理论计算性质

JChem

• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.557182
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -6.912975
• LogD (pH = 7.4): -3.687038
• Log P: -1.5559046
• 摩尔折射率: 76.7835 cm^3
• 极化性: 29.99895 Å^3

Provided by Chembridge

• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 4
• Log P: -1.76
• LOG S: 0.26