9-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588419
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)CC)CC2)CCc1ccncc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H31N5O/c1-2-21-25-15-20(16-26-21)17-27-13-8-23(9-14-27)7-3-22(29)28(18-23)12-6-19-4-10-24-11-5-19/h4-5,10-11,15-16H,2-3,6-9,12-14,17-18H2,1H3
• InChIKey: QNUSIJDIANLFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7170034
• LogD (pH = 7.4): 1.1724805
• Log P: 1.8700211
• 摩尔折射率: 114.8891 cm^3
• 极化性: 44.212376 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.55
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6