2-[2-(dimethylamino)ethyl]-9-[(4-fluoro-3-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 856627
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)OC)CC2)CCN(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H32FN3O2/c1-23(2)12-13-25-16-21(7-6-20(25)26)8-10-24(11-9-21)15-17-4-5-18(22)19(14-17)27-3/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: UIOAERDPZURBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(4-fluoro-3-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(4-fluoro-3-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(4-fluoro-3-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): -3.6258194
• LogD (pH = 7.4): -0.097803354
• Log P: 1.8028611
• 摩尔折射率: 106.4615 cm^3
• 极化性: 41.084248 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6