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

• ChemBase编号: 435502
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C18H21F2N3O2/c19-12-9-14(20)16(21-10-12)17(25)22-7-5-18(6-8-22)4-3-15(24)23(11-18)13-1-2-13/h9-10,13H,1-8,11H2
• InChIKey: RIXOCHDMLWPAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(3,5-difluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(3,5-difluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(3,5-difluoropyridin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0749277
• LogD (pH = 7.4): 1.0749279
• Log P: 1.0749279
• 摩尔折射率: 87.207 cm^3
• 极化性: 32.87653 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.05
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2