2-benzyl-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 474732
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)NCCO)CC2)Cc1ccccc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c27-11-8-22-18-12-19(24-16-23-18)25-9-6-21(7-10-25)13-20(28)26(15-21)14-17-4-2-1-3-5-17/h1-5,12,16,27H,6-11,13-15H2,(H,22,23,24)
• InChIKey: QTQNBHPKVISZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12708944
• LogD (pH = 7.4): 1.1375049
• Log P: 1.2938182
• 摩尔折射率: 111.4377 cm^3
• 极化性: 41.0356 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6