9-(3,5-difluoropyridine-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701299
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H25F2N3O3/c21-14-10-16(22)18(23-11-14)19(27)24-7-5-20(6-8-24)4-3-17(26)25(13-20)12-15-2-1-9-28-15/h10-11,15H,1-9,12-13H2
• InChIKey: ZTLWQCIEBDXPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-difluoropyridine-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,5-difluoropyridine-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-difluoropyridin-2-yl)carbonyl]-2-(tetrahydrofuran-2-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): 1.0279521
• LogD (pH = 7.4): 1.0279524
• Log P: 1.0279524
• 摩尔折射率: 98.2505 cm^3
• 极化性: 37.268963 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -3.06
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3