N-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 376282
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccc(F)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-3-4-13-25(15-17-5-7-18(22)8-6-17)20(26)19-14-21(16-24(19)2)9-11-23-12-10-21/h5-8,19,23H,3-4,9-16H2,1-2H3
• InChIKey: HNJVSIQNMDMZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3383906
• LogD (pH = 7.4): -1.1028593
• Log P: 2.7204196
• 摩尔折射率: 103.7771 cm^3
• 极化性: 40.401344 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6