{9-[(2-ethylpyrimidin-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 523505
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(C2(CC1)CCN(Cc1cnc(nc1)CC)CC2)CO)Cc1cocc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnc(nc1)CC)Cc1cocc1
• InChI: InChI=1S/C22H32N4O2/c1-2-21-23-11-19(12-24-21)14-25-7-4-22(5-8-25)6-9-26(15-20(22)16-27)13-18-3-10-28-17-18/h3,10-12,17,20,27H,2,4-9,13-16H2,1H3
• InChIKey: CVBPYJLKCVOCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(2-ethylpyrimidin-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(2-ethylpyrimidin-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(2-ethylpyrimidin-5-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.940644
• LogD (pH = 7.4): -0.45742995
• Log P: 1.7641039
• 摩尔折射率: 111.6344 cm^3
• 极化性: 42.909897 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.34
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6