9-[(3-fluoro-5-methylphenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657099
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)C)F)CC2)CCc1ncccc1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CCC(=O)N(C3)CCc2ccccn2)cc(c1)F
• InChI: InChI=1S/C24H30FN3O/c1-19-14-20(16-21(25)15-19)17-27-12-8-24(9-13-27)7-5-23(29)28(18-24)11-6-22-4-2-3-10-26-22/h2-4,10,14-16H,5-9,11-13,17-18H2,1H3
• InChIKey: SWIVDDZIYDTPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-5-methylphenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-5-methylphenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-5-methylbenzyl)-2-(2-pyridin-2-ylethyl)-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): 0.33682358
• LogD (pH = 7.4): 2.1260347
• Log P: 3.2805946
• 摩尔折射率: 113.6533 cm^3
• 极化性: 43.809296 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5