7-[(2,3-difluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 769029
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-2-9-22-18(26)24-11-8-19(13-24)7-4-10-23(17(19)25)12-14-5-3-6-15(20)16(14)21/h2-3,5-6H,1,4,7-13H2,(H,22,26)
• InChIKey: SWMUFIKCLHINFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(2,3-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0002298
• LogD (pH = 7.4): 2.00023
• Log P: 2.00023
• 摩尔折射率: 94.6537 cm^3
• 极化性: 35.528603 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4