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

• ChemBase编号: 561914
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccc(cc1)OC)CCN(C)C)C
• InChI: InChI=1S/C24H38N4O4/c1-19(18-31-4)26-14-11-24(12-15-26)22(29)27(17-16-25(2)3)23(30)28(24)13-10-20-6-8-21(32-5)9-7-20/h6-9,19H,10-18H2,1-5H3
• InChIKey: WDNBXSAKQBGCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.5170913
• LogD (pH = 7.4): -1.1133746
• Log P: 1.495792
• 摩尔折射率: 125.6426 cm^3
• 极化性: 48.862934 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.09
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7