N-(3-phenylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 328048
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(C(C2)C(=O)NCCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1noc2c1CCCC2)NCCCc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-23(26-14-6-9-18-7-2-1-3-8-18)20-17-25(20)12-15-28(16-13-25)24(30)22-19-10-4-5-11-21(19)31-27-22/h1-3,7-8,20H,4-6,9-17H2,(H,26,29)
• InChIKey: XPYABDYNRLRAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-phenylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.127763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.308869
• LogD (pH = 7.4): 3.3088691
• Log P: 3.3088691
• 摩尔折射率: 119.8044 cm^3
• 极化性: 45.247246 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.26
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6