N-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 403776
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(c3ccccc3)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H34N2O2/c1-34-28-10-6-5-9-26(28)15-18-31-29(33)27-21-30(27)16-19-32(20-17-30)22-23-11-13-25(14-12-23)24-7-3-2-4-8-24/h2-14,27H,15-22H2,1H3,(H,31,33)
• InChIKey: CCRUUYDJSHKJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-biphenylylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.681133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8273914
• LogD (pH = 7.4): 3.4187427
• Log P: 5.030515
• 摩尔折射率: 137.89 cm^3
• 极化性: 55.010338 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7