3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 840431
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)CCN(C)C
• InChI: InChI=1S/C21H32N4O3/c1-5-25-20(27)24(14-13-22(2)3)19(26)21(25)9-11-23(12-10-21)16-17-7-6-8-18(15-17)28-4/h6-8,15H,5,9-14,16H2,1-4H3
• InChIKey: MPZOAPOZUWQDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5551186
• LogD (pH = 7.4): -1.0527693
• Log P: 1.1943393
• 摩尔折射率: 110.1739 cm^3
• 极化性: 42.640163 Å^3
• 极化表面积: 56.33 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: 1.88
• LOG S: -1.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4