4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-fluorophenyl)-4-oxobutanamide

• ChemBase编号: 699893
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: N1(C(=O)CCC(=O)Nc2cc(F)ccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C20H29FN4O2/c1-23-10-8-20(9-11-23)15-25(13-12-24(20)2)19(27)7-6-18(26)22-17-5-3-4-16(21)14-17/h3-5,14H,6-13,15H2,1-2H3,(H,22,26)
• InChIKey: SIWAOSBAPRLXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-fluorophenyl)-4-oxobutanamide
• IUPAC传统名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-fluorophenyl)-4-oxobutanamide
• 别名: 4-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-(3-fluorophenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.627673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3381774
• LogD (pH = 7.4): -1.0091851
• Log P: 0.61662483
• 摩尔折射率: 105.0371 cm^3
• 极化性: 39.783806 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4