N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 568623
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)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)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C18H26N2O3S/c1-12(2)16-10-20(11-17(16)19-24(3,22)23)18(21)15-8-7-13-5-4-6-14(13)9-15/h7-9,12,16-17,19H,4-6,10-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PZTVYMCDWUVUCW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9549335
• LogD (pH = 7.4): 1.9545537
• Log P: 1.9549385
• 摩尔折射率: 94.9382 cm^3
• 极化性: 37.12988 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3