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

• ChemBase编号: 365534
• 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](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H26N2O3S/c1-3-5-16-11-20(12-17(16)19-24(2,22)23)18(21)15-9-8-13-6-4-7-14(13)10-15/h8-10,16-17,19H,3-7,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: JLLHNBFZBWNOMH-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.533002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1124845
• LogD (pH = 7.4): 2.112205
• Log P: 2.112488
• 摩尔折射率: 94.9906 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4