2-methyl-9-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 680214
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCC1OCCC1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H31N5O2/c1-24-15-20(5-4-18(24)26)6-8-25(9-7-20)14-16-11-21-19(22-12-16)23-13-17-3-2-10-27-17/h11-12,17H,2-10,13-15H2,1H3,(H,21,22,23)
• InChIKey: SPKDQFXNJTYFOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0385497
• LogD (pH = 7.4): -0.27249703
• Log P: 0.44582874
• 摩尔折射率: 106.8216 cm^3
• 极化性: 40.39161 Å^3
• 极化表面积: 70.59 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: -0.04
• LOG S: -3.2
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5