(2S)-1-[(2-butoxy-3-methoxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 828247
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@H](C(=O)N(C)C)CCC1)Cc1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C19H30N2O3/c1-5-6-13-24-18-15(9-7-11-17(18)23-4)14-21-12-8-10-16(21)19(22)20(2)3/h7,9,11,16H,5-6,8,10,12-14H2,1-4H3/t16-/m0/s1
• InChIKey: GTALIXPAKQUZEU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2-butoxy-3-methoxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2-butoxy-3-methoxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (2S)-1-(2-butoxy-3-methoxybenzyl)-N,N-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9823498
• LogD (pH = 7.4): 2.4567406
• Log P: 2.6593456
• 摩尔折射率: 96.3872 cm^3
• 极化性: 37.623375 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.53
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8