3-[3-(dimethylamino)propyl]-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 674091
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(ccc(c1)OC)F)CC2)CCCN(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)OC(=O)N(C2)CCCN(C)C)F
• InChI: InChI=1S/C20H30FN3O3/c1-22(2)9-4-10-24-15-20(27-19(24)25)7-11-23(12-8-20)14-16-13-17(26-3)5-6-18(16)21/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: CADUMSABKSEJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-(2-fluoro-5-methoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6525369
• LogD (pH = 7.4): -0.6095908
• Log P: 1.6035129
• 摩尔折射率: 103.4313 cm^3
• 极化性: 39.956932 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.02
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7