N-[(3S,4R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 433940
• 分子式: C14H23N3O4S2
• 平均质量: 361.48012
• 单一同位素质量: 361.11299823
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H23N3O4S2/c1-8(2)10-6-17(7-11(10)16-23(5,19)20)13(18)12-9(3)15-14(21-4)22-12/h8,10-11,16H,6-7H2,1-5H3/t10-,11+/m0/s1
• InChIKey: FNRNIVGAJDVYNB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.39949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3964292
• LogD (pH = 7.4): 0.39604914
• Log P: 0.39643413
• 摩尔折射率: 87.5775 cm^3
• 极化性: 34.71993 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.31
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4