3-[3-(dimethylamino)propyl]-8-[(2-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 457612
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OC)cccc1)CC2)CCCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)OC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)11-6-12-23-16-20(26-19(23)24)9-13-22(14-10-20)15-17-7-4-5-8-18(17)25-3/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: ASGKYNDLADTUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(2-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(2-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-(2-methoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4119873
• LogD (pH = 7.4): -1.2091249
• Log P: 1.4608109
• 摩尔折射率: 103.2149 cm^3
• 极化性: 40.279064 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7