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

• ChemBase编号: 508571
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1C(C(=O)NCCC(c2ccccc2)c2ccccc2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c28-23(22-17-24(18-27-22)12-15-25-16-13-24)26-14-11-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-22,25,27H,11-18H2,(H,26,28)
• InChIKey: CXMIBHCZHUGJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8078165
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.639638
• LogD (pH = 7.4): -2.350166
• Log P: 2.8011475
• 摩尔折射率: 113.4953 cm^3
• 极化性: 44.864002 Å^3
• 极化表面积: 53.16 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: 3
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 6