(2R)-2-amino-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,4-dimethylpentanamide

• ChemBase编号: 631963
• 分子式: C14H28N2O3
• 平均质量: 272.38372
• 单一同位素质量: 272.20999277
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)[C@@H](CC(C)C)N
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)[C@@H](CC(C)C)N)C
• InChI: InChI=1S/C14H28N2O3/c1-11(2)8-12(15)13(18)16(3)9-14(10-17)4-6-19-7-5-14/h11-12,17H,4-10,15H2,1-3H3/t12-/m1/s1
• InChIKey: BRPWAVRLRLBSIP-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,4-dimethylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,4-dimethylpentanamide
• 别名: N~1~-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N~1~-methyl-D-leucinamide

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8406746
• LogD (pH = 7.4): -1.2256134
• Log P: -0.1651751
• 摩尔折射率: 75.2528 cm^3
• 极化性: 29.842752 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.4
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6