1-[3-({7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 427355
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cc(C(=O)C)ccc3)CC2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H34N2O3/c1-20(29)22-8-4-7-21(15-22)16-28-14-12-26(19-28)11-6-13-27(18-26)17-23-9-5-10-24(30-2)25(23)31-3/h4-5,7-10,15H,6,11-14,16-19H2,1-3H3
• InChIKey: CLJRQVBTJWFKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• 摩尔折射率: 125.3241 cm^3
• 极化性: 48.710827 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.060518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25422812
• LogD (pH = 7.4): 2.2089443
• Log P: 3.429203

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.5