N-({1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 453240
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(ccc2OC)cccc3)CC1)C
• Canonical SMILES: COc1ccc2c(c1CN1CCC(C1)CNS(=O)(=O)C)cccc2
• InChI: InChI=1S/C18H24N2O3S/c1-23-18-8-7-15-5-3-4-6-16(15)17(18)13-20-10-9-14(12-20)11-19-24(2,21)22/h3-8,14,19H,9-13H2,1-2H3
• InChIKey: RXTUCMCIVIQENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2-methoxy-1-naphthyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• 极化性: 39.34278 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.297371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5608425
• LogD (pH = 7.4): 0.18709639
• Log P: 1.3291001
• 摩尔折射率: 96.0589 cm^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.49