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

• ChemBase编号: 568185
• 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(ccc3)C)CCC2)CN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-5-3-6-18(11-17)15-26-9-4-7-22(20(26)27)8-10-25(16-22)14-19-12-23-21(28-2)24-13-19/h3,5-6,11-13H,4,7-10,14-16H2,1-2H3
• InChIKey: UNNZIQHYSYMSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxypyrimidin-5-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-methoxypyrimidin-5-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methoxy-5-pyrimidinyl)methyl]-7-(3-methylbenzyl)-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): -0.13078608
• LogD (pH = 7.4): 1.6283314
• Log P: 2.7020504
• 摩尔折射率: 109.9409 cm^3
• 极化性: 42.11034 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: 2.59
• LOG S: -2.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4