N-[1-(2,5-difluorophenyl)cyclopropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 315907
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C18H23F2N3O/c19-12-1-2-14(20)13(9-12)18(3-4-18)23-16(24)15-10-17(11-22-15)5-7-21-8-6-17/h1-2,9,15,21-22H,3-8,10-11H2,(H,23,24)
• InChIKey: FIBHCQWOTQUVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.092206
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.1186085
• LogD (pH = 7.4): -3.8255582
• Log P: 1.1503693
• 摩尔折射率: 87.0293 cm^3
• 极化性: 33.856407 Å^3
• 极化表面积: 53.16 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: 3
• Log P: 1.67
• LOG S: -3.07
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3