(2R)-2-amino-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pentanamide

• ChemBase编号: 462792
• 分子式: C11H20N4OS
• 平均质量: 256.3677
• 单一同位素质量: 256.13578228
• SMILES: c1(c(nns1)C)CN(C(=O)[C@@H](CC(C)C)N)C
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1snnc1C)C)N)C
• InChI: InChI=1S/C11H20N4OS/c1-7(2)5-9(12)11(16)15(4)6-10-8(3)13-14-17-10/h7,9H,5-6,12H2,1-4H3/t9-/m1/s1
• InChIKey: XGGWQOSWZPGXOC-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pentanamide
• IUPAC传统名: (2R)-2-amino-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pentanamide
• 别名: N~1~-methyl-N~1~-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-D-leucinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7824675
• LogD (pH = 7.4): -0.16728005
• Log P: 0.8928287
• 摩尔折射率: 69.0727 cm^3
• 极化性: 26.513367 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 1.12
• LOG S: -2.03
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5