7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 507656
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)c2nc(ccc2)C)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cccc(n1)C)F
• InChI: InChI=1S/C23H28FN3O2/c1-17-5-3-6-21(25-17)22(28)27-12-10-23(16-27)9-4-11-26(15-23)14-18-13-19(29-2)7-8-20(18)24/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: RWDGMXFBKLPCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(6-methyl-2-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69172573
• LogD (pH = 7.4): 2.3831007
• Log P: 2.8280723
• 摩尔折射率: 111.0662 cm^3
• 极化性: 42.44404 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3