8-(5-fluoropyridine-3-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 706365
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(F)cnc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cncc(c1)F
• InChI: InChI=1S/C22H24FN3O3/c1-29-19-4-2-3-16(9-19)14-26-15-22(11-20(26)27)5-7-25(8-6-22)21(28)17-10-18(23)13-24-12-17/h2-4,9-10,12-13H,5-8,11,14-15H2,1H3
• InChIKey: ZFKCYSUBYOKTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoropyridine-3-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-fluoropyridine-3-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-fluoropyridin-3-yl)carbonyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2030264
• LogD (pH = 7.4): 1.203044
• Log P: 1.2030443
• 摩尔折射率: 106.6262 cm^3
• 极化性: 40.40038 Å^3
• 极化表面积: 62.74 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: 1.05
• LOG S: -2.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4