N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 357159
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc2c(OCCO2)cc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(2)14-10-19(11-15(14)18-24(3,20)21)9-13-4-5-16-17(8-13)23-7-6-22-16/h4-5,8,12,14-15,18H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QOMOXORCSRDJEH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.459093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1256152
• LogD (pH = 7.4): 0.59105414
• Log P: 1.1037899
• 摩尔折射率: 92.6853 cm^3
• 极化性: 37.33576 Å^3
• 极化表面积: 67.87 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: 1.78
• LOG S: -2.3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4