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

• ChemBase编号: 840185
• 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)CCc1ncccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H31N5O/c1-2-21-25-15-19(16-26-21)17-27-13-9-23(10-14-27)8-6-22(29)28(18-23)12-7-20-5-3-4-11-24-20/h3-5,11,15-16H,2,6-10,12-14,17-18H2,1H3
• InChIKey: TVFSZMUSTSIIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-pyridin-2-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): -0.5683999
• LogD (pH = 7.4): 1.2492325
• Log P: 1.9456124
• 摩尔折射率: 114.3113 cm^3
• 极化性: 44.213036 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