N-(3-fluorophenyl)-4-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-4-oxobutanamide

• ChemBase编号: 389122
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CCC(=O)Nc2cc(F)ccc2)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O2/c1-22-10-7-19(8-11-22)9-12-23(14-19)18(25)6-5-17(24)21-16-4-2-3-15(20)13-16/h2-4,13H,5-12,14H2,1H3,(H,21,24)
• InChIKey: ATHCSLFSCLYCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-4-oxobutanamide
• IUPAC传统名: N-(3-fluorophenyl)-4-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-4-oxobutanamide
• 别名: N-(3-fluorophenyl)-4-(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.627678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0684006
• LogD (pH = 7.4): -0.5647069
• Log P: 1.2108052
• 摩尔折射率: 96.5819 cm^3
• 极化性: 36.4187 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4