7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 612459
• 分子式: C22H27FN4O3
• 平均质量: 414.4731832
• 单一同位素质量: 414.20671896
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H27FN4O3/c1-29-18-4-5-19(23)16(10-18)13-26-8-3-6-22(14-26)7-9-27(15-22)20(28)17-11-24-21(30-2)25-12-17/h4-5,10-12H,3,6-9,13-15H2,1-2H3
• InChIKey: ZGMZGZCTRPBDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-methoxypyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(2-methoxy-5-pyrimidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.012884073
• LogD (pH = 7.4): 1.679313
• Log P: 2.1261287
• 摩尔折射率: 112.0771 cm^3
• 极化性: 42.35679 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.96
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3