2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 756589
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H28N4O/c1-15-11-18(12-22)20(23-16(15)2)24-9-7-21(8-10-24)6-5-19(26)25(14-21)13-17-3-4-17/h11,17H,3-10,13-14H2,1-2H3
• InChIKey: TVDRJUKDGHXYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6129572
• LogD (pH = 7.4): 2.6239412
• Log P: 2.624083
• 摩尔折射率: 103.1016 cm^3
• 极化性: 38.894043 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.54
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3