1-methyl-5-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 510929
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H25N5O2/c1-25-14-18(13-23)12-19(25)21(29)26-10-6-22(7-11-26)5-2-20(28)27(16-22)15-17-3-8-24-9-4-17/h3-4,8-9,12,14H,2,5-7,10-11,15-16H2,1H3
• InChIKey: TWRCWLZAXLPCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]pyrrole-3-carbonitrile
• 别名: 1-methyl-5-{[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63263583
• LogD (pH = 7.4): 0.74062014
• Log P: 0.7422398
• 摩尔折射率: 109.8022 cm^3
• 极化性: 41.340813 Å^3
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.5
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3