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

• ChemBase编号: 679126
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N(C(=O)C1NCC2(C1)CCNCC2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-21(19-15-22(16-24-19)11-13-23-14-12-22)25-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2,(H,25,26)
• InChIKey: PDPBDMCICRJZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272206
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.009349
• LogD (pH = 7.4): -2.718749
• Log P: 2.4313347
• 摩尔折射率: 103.7785 cm^3
• 极化性: 41.16767 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: 2.28
• LOG S: -3.69
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4