8-(4,6-dimethylpyrimidin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 638917
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(N2CCC3(CN(C(=O)C3)Cc3cc(OC)ccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-16-11-17(2)24-21(23-16)25-9-7-22(8-10-25)13-20(27)26(15-22)14-18-5-4-6-19(12-18)28-3/h4-6,11-12H,7-10,13-15H2,1-3H3
• InChIKey: DTYIRKFTRXVTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyrimidin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4,6-dimethylpyrimidin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4,6-dimethylpyrimidin-2-yl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• Log P: 3.53
• LOG S: -4.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 109.9168 cm^3
• 极化性: 41.63996 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9884983
• LogD (pH = 7.4): 2.1043794
• Log P: 2.1060822