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

• ChemBase编号: 839667
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-12-16(11-21)10-17(22)19(26)23-8-6-20(7-9-23)5-4-18(25)24(14-20)13-15-2-3-15/h10,12,15H,2-9,13-14H2,1H3
• InChIKey: VQHTWWGEGCUADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.0160158
• LogD (pH = 7.4): 1.0160164
• Log P: 1.0160164
• 摩尔折射率: 99.2885 cm^3
• 极化性: 37.449863 Å^3
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: -0.22
• LOG S: -3.17
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0