4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 443964
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-16(11-21)17(6-9-22-19)23-10-2-7-20(13-23)8-5-18(25)24(14-20)12-15-3-4-15/h6,9,15H,2-5,7-8,10,12-14H2,1H3
• InChIKey: TTZFRXOQWSIIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9754833
• LogD (pH = 7.4): 1.977502
• Log P: 1.9775277
• 摩尔折射率: 99.7781 cm^3
• 极化性: 37.89636 Å^3
• 极化表面积: 69.46 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: 0
• Log P: 2.9
• LOG S: -4.53
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4