3-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 725581
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C26H35N3O3/c1-27(2)22-10-5-8-20(16-22)25(30)29-15-13-26(19-29)12-7-14-28(18-26)17-21-9-6-11-23(31-3)24(21)32-4/h5-6,8-11,16H,7,12-15,17-19H2,1-4H3
• InChIKey: CCYBUJWXFCSQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 3-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline
• 别名: (3-{[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8013528
• LogD (pH = 7.4): 2.5781074
• Log P: 3.336195
• 摩尔折射率: 129.679 cm^3
• 极化性: 49.25385 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.23
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3