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

• ChemBase编号: 737449
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H23F2N3O2/c20-14-9-15(21)17(22-10-14)18(26)23-7-5-19(6-8-23)4-3-16(25)24(12-19)11-13-1-2-13/h9-10,13H,1-8,11-12H2
• InChIKey: PCBQXHORAHHFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(3,5-difluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(3,5-difluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 1.3899401
• LogD (pH = 7.4): 1.3899406
• Log P: 1.3899406
• 摩尔折射率: 91.9378 cm^3
• 极化性: 34.69796 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3