6-[(3,4-dimethoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 384821
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H38N2O3/c1-33-25-11-10-22(18-26(25)34-2)20-31-16-14-28(15-17-31)19-24(28)27(32)30-21-29(12-6-7-13-29)23-8-4-3-5-9-23/h3-5,8-11,18,24H,6-7,12-17,19-21H2,1-2H3,(H,30,32)
• InChIKey: OLQRBYSUFSETIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dimethoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3,4-dimethoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,4-dimethoxybenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.783011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7649143
• LogD (pH = 7.4): 3.539023
• Log P: 4.394004
• 摩尔折射率: 135.4865 cm^3
• 极化性: 53.1367 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6