(2S)-2-{[4-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)sulfamoyl)phenyl]formamido}propanamide

• ChemBase编号: 486627
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N(CC1(CC1)CO)C)c1ccc(C(=O)N[C@H](C(=O)N)C)cc1
• Canonical SMILES: OCC1(CC1)CN(S(=O)(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)N)C)C
• InChI: InChI=1S/C16H23N3O5S/c1-11(14(17)21)18-15(22)12-3-5-13(6-4-12)25(23,24)19(2)9-16(10-20)7-8-16/h3-6,11,20H,7-10H2,1-2H3,(H2,17,21)(H,18,22)/t11-/m0/s1
• InChIKey: LQAADEWOKYVYPC-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)sulfamoyl)phenyl]formamido}propanamide
• IUPAC传统名: (2S)-2-{[4-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)sulfamoyl)phenyl]formamido}propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-4-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.920094
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.78144306
• LogD (pH = 7.4): -0.7814431
• Log P: -0.781443
• 摩尔折射率: 92.4999 cm^3
• 极化性: 36.221443 Å^3
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.1
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 7