N-[(3-fluorophenyl)methyl]-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 652673
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-11-10-22-8-3-6-19(17(22)24)7-9-23(14-19)18(25)21-13-15-4-2-5-16(20)12-15/h2,4-5,12H,3,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: SSPSHPHMNZQPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-fluorobenzyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.350949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0793025
• LogD (pH = 7.4): 1.0793029
• Log P: 1.0793029
• 摩尔折射率: 96.3181 cm^3
• 极化性: 36.77309 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5