3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 690376
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C21H31FN4O/c22-18-4-2-17(3-5-18)15-25-10-1-11-26(13-12-25)20(27)19-14-21(16-24-19)6-8-23-9-7-21/h2-5,19,23-24H,1,6-16H2
• InChIKey: HAKWUAFWNPFJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.0439086
• LogD (pH = 7.4): -4.409816
• Log P: 0.9205519
• 摩尔折射率: 105.5243 cm^3
• 极化性: 41.201588 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.97
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3