9-[(2-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 693334
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)OC)F)CC2)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H28FN3O2/c1-29-20-5-4-19(21(24)13-20)16-26-11-8-23(9-12-26)7-6-22(28)27(17-23)15-18-3-2-10-25-14-18/h2-5,10,13-14H,6-9,11-12,15-17H2,1H3
• InChIKey: NPAOEBGWJRMWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-fluoro-4-methoxybenzyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17901708
• LogD (pH = 7.4): 1.6468874
• Log P: 2.2910173
• 摩尔折射率: 110.8981 cm^3
• 极化性: 42.724545 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: 2.12
• LOG S: -2.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5