N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonamide

• ChemBase编号: 510660
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C16H21N3O3S/c1-10-3-4-12(15-9-18-11(2)22-15)7-16(10)23(20,21)19-14-6-5-13(17)8-14/h3-4,7,9,13-14,19H,5-6,8,17H2,1-2H3/t13-,14-/m1/s1
• InChIKey: STDSXQKCNNBESL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.396615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2806044
• LogD (pH = 7.4): -1.7040707
• Log P: 0.2742907
• 摩尔折射率: 88.0142 cm^3
• 极化性: 36.068203 Å^3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.58
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 3