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

• ChemBase编号: 825119
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN2CC(CC2)N(C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-19(2)14-7-8-20(10-14)13-18(22)21-11-17(12-21)24-16-6-4-5-15(9-16)23-3/h4-6,9,14,17H,7-8,10-13H2,1-3H3
• InChIKey: HNLPBFCAQSPOOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6512108
• LogD (pH = 7.4): -1.1308211
• Log P: 0.6500291
• 摩尔折射率: 92.9906 cm^3
• 极化性: 36.585545 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6