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

• ChemBase编号: 690992
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@@H](N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCc1c(C)ncc2c1CCNC2)N)C
• InChI: InChI=1S/C16H26N4O/c1-4-10(2)15(17)16(21)20-9-14-11(3)19-8-12-7-18-6-5-13(12)14/h8,10,15,18H,4-7,9,17H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: FPUXTZFOFKBLRP-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363258
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.341153
• LogD (pH = 7.4): -2.2238665
• Log P: 0.40649423
• 摩尔折射率: 84.4176 cm^3
• 极化性: 33.055626 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -1.28
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5