3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 447824
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(n(c3c2cccc3)CC)cc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2CC)CCN(C)C
• InChI: InChI=1S/C28H37N5O2/c1-5-31-24-10-8-7-9-22(24)23-19-21(11-12-25(23)31)20-30-15-13-28(14-16-30)26(34)32(18-17-29(3)4)27(35)33(28)6-2/h7-12,19H,5-6,13-18,20H2,1-4H3
• InChIKey: MJAGWNAOHXBBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(9-ethylcarbazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-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): -3.0472705
• LogD (pH = 7.4): 0.29084927
• Log P: 3.0501344
• 摩尔折射率: 140.7702 cm^3
• 极化性: 56.4757 Å^3
• 极化表面积: 52.03 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: 4.33
• LOG S: -4.2
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 4