9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 513614
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(ccn1)CC)CN1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-2-26-16-12-24-20(26)17-25-14-8-22(9-15-25)7-3-21(28)27(18-22)13-6-19-4-10-23-11-5-19/h4-5,10-12,16H,2-3,6-9,13-15,17-18H2,1H3
• InChIKey: LOGOABSAOLDWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-ethylimidazol-2-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 42.812733 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82012004
• LogD (pH = 7.4): 0.8079837
• Log P: 1.1298282
• 摩尔折射率: 110.9006 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.0