N-[(3-hydroxyphenyl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 422230
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C17H25N3O2/c1-20(11-13-3-2-4-14(21)9-13)16(22)15-10-17(12-19-15)5-7-18-8-6-17/h2-4,9,15,18-19,21H,5-8,10-12H2,1H3
• InChIKey: YXNKRPHWFQNJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxyphenyl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(3-hydroxyphenyl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(3-hydroxybenzyl)-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.251422
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.86985
• LogD (pH = 7.4): -4.444939
• Log P: -0.61611307
• 摩尔折射率: 86.3733 cm^3
• 极化性: 33.989204 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 0.03
• LOG S: -2.17
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3