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

• ChemBase编号: 317001
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)F)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccc(c(c2)F)OC)CCC1=O
• InChI: InChI=1S/C21H31FN2O3/c1-26-13-3-10-24-16-21(7-6-20(24)25)8-11-23(12-9-21)15-17-4-5-19(27-2)18(22)14-17/h4-5,14H,3,6-13,15-16H2,1-2H3
• InChIKey: HBQISSYUYCQKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-methoxybenzyl)-2-(3-methoxypropyl)-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): -0.7592694
• LogD (pH = 7.4): 1.0125487
• Log P: 1.7972008
• 摩尔折射率: 104.3513 cm^3
• 极化性: 40.26439 Å^3
• 极化表面积: 42.01 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: 2.1
• LOG S: -3.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7