9-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 659178
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)NCC)CC2)CC1OCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H31N5O3/c1-2-22-20-23-12-16(13-24-20)19(28)25-9-7-21(8-10-25)6-5-18(27)26(15-21)14-17-4-3-11-29-17/h12-13,17H,2-11,14-15H2,1H3,(H,22,23,24)
• InChIKey: UYXGESKHQWHXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(ethylamino)pyrimidine-5-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.322127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15914474
• LogD (pH = 7.4): 0.15923125
• Log P: 0.15923236
• 摩尔折射率: 111.8993 cm^3
• 极化性: 41.74186 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.73
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5