2-[3-(dimethylamino)propyl]-9-[(5-fluoro-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 725693
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)OC)CC2)CCCN(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C)F
• InChI: InChI=1S/C22H34FN3O2/c1-24(2)11-4-12-26-17-22(8-7-21(26)27)9-13-25(14-10-22)16-18-15-19(23)5-6-20(18)28-3/h5-6,15H,4,7-14,16-17H2,1-3H3
• InChIKey: MFKQQDXVCYMAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[(5-fluoro-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(5-fluoro-2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(5-fluoro-2-methoxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8716547
• LogD (pH = 7.4): -0.6835585
• Log P: 1.8628209
• 摩尔折射率: 111.3269 cm^3
• 极化性: 42.92321 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7