N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 352263
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1C(C(=O)NCC2(c3c(F)cccc3)CCCC2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C21H30FN3O/c22-17-6-2-1-5-16(17)21(7-3-4-8-21)15-25-19(26)18-13-20(14-24-18)9-11-23-12-10-20/h1-2,5-6,18,23-24H,3-4,7-15H2,(H,25,26)
• InChIKey: YHWRJFYMEFVDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.046785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.1939397
• LogD (pH = 7.4): -2.9044392
• Log P: 2.2468429
• 摩尔折射率: 100.7366 cm^3
• 极化性: 39.674725 Å^3
• 极化表面积: 53.16 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: 3
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4