N-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 657904
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(ccc2OC)C(C)C)CC1)C
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)CNS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-13(2)15-5-6-17(22-3)16(9-15)12-19-8-7-14(11-19)10-18-23(4,20)21/h5-6,9,13-14,18H,7-8,10-12H2,1-4H3
• InChIKey: DWKLTRIEZMYDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({1-[(5-isopropyl-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(5-isopropyl-2-methoxybenzyl)pyrrolidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.295695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83216304
• LogD (pH = 7.4): 0.92525375
• Log P: 1.5846325
• 摩尔折射率: 93.7995 cm^3
• 极化性: 37.287632 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6