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

• ChemBase编号: 519260
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(CNC(=O)CC)CC1
• Canonical SMILES: CCC(=O)NCC1CCN(C1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C20H26N2O2/c1-3-20(23)21-12-15-10-11-22(13-15)14-18-17-7-5-4-6-16(17)8-9-19(18)24-2/h4-9,15H,3,10-14H2,1-2H3,(H,21,23)
• InChIKey: KXWAIEQNUAUPLP-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)propanamide
• IUPAC传统名: N-({1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: N-({1-[(2-methoxy-1-naphthyl)methyl]pyrrolidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.946708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70164406
• LogD (pH = 7.4): 0.8558538
• Log P: 2.5345972
• 摩尔折射率: 97.0848 cm^3
• 极化性: 38.964825 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6