4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 704298
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2c(c(ncc2)OC)C#N)CC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-15(11-20)16(5-8-21-17)23-10-7-19(13-23)6-2-9-22(18(19)24)12-14-3-4-14/h5,8,14H,2-4,6-7,9-10,12-13H2,1H3
• InChIKey: ZSYLNGGLOJUNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-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): 1.8869599
• LogD (pH = 7.4): 1.8889605
• Log P: 1.888986
• 摩尔折射率: 95.3829 cm^3
• 极化性: 36.0589 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: 2.53
• LOG S: -4.11
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4