(2R)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

• ChemBase编号: 561405
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c(nns1)C)CN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C16H19N5OS/c1-10-15(23-20-19-10)9-21(2)16(22)13(17)7-11-8-18-14-6-4-3-5-12(11)14/h3-6,8,13,18H,7,9,17H2,1-2H3/t13-/m1/s1
• InChIKey: QUWWRETZHCGUQA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• IUPAC传统名: (2R)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-D-tryptophanamide

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9583642
• LogD (pH = 7.4): 0.7360229
• Log P: 1.3938069
• 摩尔折射率: 91.1046 cm^3
• 极化性: 35.745983 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 1.52
• LOG S: -2.89
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5