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

• ChemBase编号: 592568
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2cccc(c2C)F)CCC1=O)C
• InChI: InChI=1S/C22H34FN3O/c1-18-19(6-4-7-20(18)23)16-25-14-10-22(11-15-25)9-8-21(27)26(17-22)13-5-12-24(2)3/h4,6-7H,5,8-17H2,1-3H3
• InChIKey: FHUAXFMNLAHWJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.809969
• LogD (pH = 7.4): -0.671014
• Log P: 2.5339136
• 摩尔折射率: 109.9049 cm^3
• 极化性: 42.16757 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6