2-[(3,5-difluorophenyl)methyl]-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 446529
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H25F2N3O2/c1-29-20-2-5-25-19(11-20)14-26-6-3-22(4-7-26)12-21(28)27(15-22)13-16-8-17(23)10-18(24)9-16/h2,5,8-11H,3-4,6-7,12-15H2,1H3
• InChIKey: MTXDCJVYQCONFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(4-methoxypyridin-2-yl)methyl]-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): 0.35746178
• LogD (pH = 7.4): 1.8482934
• Log P: 2.0706224
• 摩尔折射率: 105.9913 cm^3
• 极化性: 40.585876 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5