2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 413924
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CN2CC(CC2)N(C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-15-7-5-6-8-18(15)24-17-12-22(13-17)19(23)14-21-10-9-16(11-21)20(2)3/h5-8,16-17H,4,9-14H2,1-3H3
• InChIKey: ZNTDJHWBXWENIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethanone
• 别名: 1-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5355494
• LogD (pH = 7.4): -0.015159785
• Log P: 1.7656904
• 摩尔折射率: 96.1696 cm^3
• 极化性: 37.673183 Å^3
• 极化表面积: 36.02 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: 2.07
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6