6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile

• ChemBase编号: 857923
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C#N)ccc1)CCC2)CC1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H24N4O/c20-11-16-3-1-4-17(21-16)22-10-2-8-19(13-22)9-7-18(24)23(14-19)12-15-5-6-15/h1,3-4,15H,2,5-10,12-14H2
• InChIKey: XGLLFKJFQUWCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carbonitrile
• 别名: 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5207446
• LogD (pH = 7.4): 2.5210454
• Log P: 2.5210493
• 摩尔折射率: 92.9429 cm^3
• 极化性: 35.370625 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: 1.92
• LOG S: -3.47
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3