8-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 327899
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(OC)ccc1)OCCN(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C22H35N3O3/c1-5-25-17-22(15-20(25)26)9-11-24(12-10-22)16-18-7-6-8-19(27-4)21(18)28-14-13-23(2)3/h6-8H,5,9-17H2,1-4H3
• InChIKey: NMDXVJOTLJEUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1744876
• LogD (pH = 7.4): -0.6946334
• Log P: 1.4147272
• 摩尔折射率: 112.8559 cm^3
• 极化性: 43.946907 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.62
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8