N-[(3S,4R)-1-(3-hydroxy-4-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 639238
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C16H24N2O4S/c1-10(2)13-8-18(9-14(13)17-23(4,21)22)16(20)12-6-5-11(3)15(19)7-12/h5-7,10,13-14,17,19H,8-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: YMDSTAVCBVDTJZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-hydroxy-4-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3-hydroxy-4-methylbenzoyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3-hydroxy-4-methylbenzoyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.171113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1570175
• LogD (pH = 7.4): 1.1498991
• Log P: 1.1571091
• 摩尔折射率: 89.0791 cm^3
• 极化性: 34.89106 Å^3
• 极化表面积: 86.71 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: 0.85
• LOG S: -1.83
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3