6-{[4-(diethylamino)phenyl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 363814
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1ccc(N(CC)CC)cc1)CC2
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1)CC
• InChI: InChI=1S/C28H39N3O/c1-3-31(4-2)25-14-12-24(13-15-25)22-30-19-16-28(17-20-30)21-26(28)27(32)29-18-8-11-23-9-6-5-7-10-23/h5-7,9-10,12-15,26H,3-4,8,11,16-22H2,1-2H3,(H,29,32)
• InChIKey: VIJKKUMBEYOIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(diethylamino)phenyl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(diethylamino)phenyl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(diethylamino)benzyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.007544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5550119
• LogD (pH = 7.4): 3.2819922
• Log P: 4.80719
• 摩尔折射率: 134.8174 cm^3
• 极化性: 51.847454 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7