7-[(3,4-difluorophenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 404505
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-29-20-24-10-16(11-25-20)19(28)27-8-6-21(14-27)5-2-7-26(13-21)12-15-3-4-17(22)18(23)9-15/h3-4,9-11H,2,5-8,12-14H2,1H3
• InChIKey: LUTPVFSHDXLMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(2-methoxy-5-pyrimidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40955916
• LogD (pH = 7.4): 2.0574045
• Log P: 2.426502
• 摩尔折射率: 105.8303 cm^3
• 极化性: 39.540817 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3