8-(2,3-dihydro-1H-inden-2-yl)-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 400373
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CCN(C)C)C
• InChI: InChI=1S/C25H38N4O2/c1-19(2)9-12-29-24(31)28(16-15-26(3)4)23(30)25(29)10-13-27(14-11-25)22-17-20-7-5-6-8-21(20)18-22/h5-8,19,22H,9-18H2,1-4H3
• InChIKey: WPAVQMQAWGEBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2389646
• LogD (pH = 7.4): -0.09169876
• Log P: 2.9944375
• 摩尔折射率: 125.1191 cm^3
• 极化性: 48.446754 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.63
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5