8-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 313748
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)F)Cl)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H25ClFN3O2/c1-21(2)9-10-23-13-18(25-17(23)24)5-7-22(8-6-18)12-14-3-4-16(20)15(19)11-14/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: DEWJGGGCACCEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-chloro-4-fluorobenzyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2542272
• LogD (pH = 7.4): 0.99452513
• Log P: 2.305269
• 摩尔折射率: 96.9075 cm^3
• 极化性: 37.51621 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.37
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5