9-[(5-fluoro-2-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 447301
• 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(ccc(c1)F)OC)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)F
• InChI: InChI=1S/C23H28FN3O2/c1-29-21-3-2-20(24)14-19(21)16-26-12-8-23(9-13-26)7-4-22(28)27(17-23)15-18-5-10-25-11-6-18/h2-3,5-6,10-11,14H,4,7-9,12-13,15-17H2,1H3
• InChIKey: MMAZUCDODSPBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-fluoro-2-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-fluoro-2-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-fluoro-2-methoxybenzyl)-2-(pyridin-4-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): -0.22933927
• LogD (pH = 7.4): 1.6352993
• Log P: 2.2910173
• 摩尔折射率: 110.8981 cm^3
• 极化性: 42.72449 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: 2.15
• LOG S: -2.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5