7-[(3-methoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 512552
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-23-12-19(13-24-17)14-25-10-8-22(16-25)7-4-9-26(21(22)27)15-18-5-3-6-20(11-18)28-2/h3,5-6,11-13H,4,7-10,14-16H2,1-2H3
• InChIKey: RNQDXFLZXCEVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0056775
• LogD (pH = 7.4): 0.7516278
• Log P: 2.021657
• 摩尔折射率: 109.5781 cm^3
• 极化性: 42.101692 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.56
• LOG S: -2.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4