9-(3,5-difluoropyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 615073
• 分子式: C20H26F2N4O2
• 平均质量: 392.4428464
• 单一同位素质量: 392.20238253
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)ncc(cc1F)F
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ncc(cc2F)F)CCC1=O
• InChI: InChI=1S/C20H26F2N4O2/c1-24-7-3-15(12-24)26-13-20(4-2-17(26)27)5-8-25(9-6-20)19(28)18-16(22)10-14(21)11-23-18/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: SBONMMRCSFBLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-difluoropyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,5-difluoropyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-difluoropyridin-2-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-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): -2.0597239
• LogD (pH = 7.4): -0.28558993
• Log P: 0.5762097
• 摩尔折射率: 100.5815 cm^3
• 极化性: 38.050182 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.23
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2