6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 328368
• 分子式: C27H38N2O
• 平均质量: 406.60342
• 单一同位素质量: 406.29841385
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)NCCCc1ccccc1
• InChI: InChI=1S/C27H38N2O/c1-26(2)22-11-10-21(23(26)17-22)19-29-15-12-27(13-16-29)18-24(27)25(30)28-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10,22-24H,6,9,11-19H2,1-2H3,(H,28,30)/t22-,23-,24?/m0/s1
• InChIKey: HLJSHAIJJUYFOB-NTZARQNWSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.850277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.95825166
• LogD (pH = 7.4): 2.352649
• Log P: 4.300524
• 摩尔折射率: 124.5147 cm^3
• 极化性: 48.618618 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7