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

• ChemBase编号: 366677
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C)cccc1)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1C)C
• InChI: InChI=1S/C20H31N3O2/c1-17-7-4-5-8-18(17)15-22-13-9-20(10-14-22)16-23(19(24)25-20)12-6-11-21(2)3/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: JCJOQIOQQYXWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.316796
• LogD (pH = 7.4): -1.2326292
• Log P: 2.1319036
• 摩尔折射率: 101.7929 cm^3
• 极化性: 39.528843 Å^3
• 极化表面积: 36.02 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: 2.82
• LOG S: -3.12
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6