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

• ChemBase编号: 499072
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccncc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C21H23F2N3O/c22-18-9-17(10-19(23)11-18)14-26-15-21(12-20(26)27)3-7-25(8-4-21)13-16-1-5-24-6-2-16/h1-2,5-6,9-11H,3-4,7-8,12-15H2
• InChIKey: HNSVHTKSLDRQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70094997
• LogD (pH = 7.4): 1.0580724
• Log P: 2.1468217
• 摩尔折射率: 100.0503 cm^3
• 极化性: 38.045887 Å^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.33