N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-2,3,6-trimethylbenzene-1-sulfonamide

• ChemBase编号: 845471
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C15H24N2O3S/c1-9-7-14(20-4)10(2)11(3)15(9)21(18,19)17-13-6-5-12(16)8-13/h7,12-13,17H,5-6,8,16H2,1-4H3/t12-,13-/m1/s1
• InChIKey: CJBZYHNTEYUJMO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-2,3,6-trimethylbenzene-1-sulfonamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.950585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0446521
• LogD (pH = 7.4): -0.4898189
• Log P: 1.6320516
• 摩尔折射率: 84.396 cm^3
• 极化性: 33.42927 Å^3
• 极化表面积: 81.42 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.75
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 3