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

• ChemBase编号: 735564
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C2Cc3c(C2)cccc3)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H26N2O2S/c1-12(2)16-10-19(11-17(16)18-22(3,20)21)15-8-13-6-4-5-7-14(13)9-15/h4-7,12,15-18H,8-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RNKWRTFPCJQLSQ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.546423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1712704
• LogD (pH = 7.4): 0.46106738
• Log P: 1.7761632
• 摩尔折射率: 89.4627 cm^3
• 极化性: 35.80537 Å^3
• 极化表面积: 49.41 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: 2.89
• LOG S: -3.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3