1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 626140
• 分子式: C17H27ClN2O2
• 平均质量: 326.86148
• 单一同位素质量: 326.17610579
• SMILES: c1(c(cc(c(c1)OC)OC(C)C)Cl)CN1CC(CC1)N(C)C
• Canonical SMILES: COc1cc(CN2CCC(C2)N(C)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H27ClN2O2/c1-12(2)22-17-9-15(18)13(8-16(17)21-5)10-20-7-6-14(11-20)19(3)4/h8-9,12,14H,6-7,10-11H2,1-5H3
• InChIKey: KPYBYPLZQUFYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-(2-chloro-4-isopropoxy-5-methoxybenzyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4435661
• LogD (pH = 7.4): 0.88811946
• Log P: 2.9435742
• 摩尔折射率: 92.085 cm^3
• 极化性: 36.122227 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 2.99
• LOG S: -3.13
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6