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

• ChemBase编号: 506296
• 分子式: C32H38N2O3
• 平均质量: 498.65572
• 单一同位素质量: 498.28824309
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C32H38N2O3/c1-36-30-21-27(14-15-29(30)37-24-26-11-6-3-7-12-26)23-34-19-16-32(17-20-34)22-28(32)31(35)33-18-8-13-25-9-4-2-5-10-25/h2-7,9-12,14-15,21,28H,8,13,16-20,22-24H2,1H3,(H,33,35)
• InChIKey: MREFPRCLKAFBRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.800746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7704515
• LogD (pH = 7.4): 4.544521
• Log P: 5.3946605
• 摩尔折射率: 148.4306 cm^3
• 极化性: 57.950478 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10