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

• ChemBase编号: 836535
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Cl)ccc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)Cl)CCC(C)C
• InChI: InChI=1S/C21H30ClN3O2/c1-4-24-19(26)21(25(20(24)27)11-8-16(2)3)9-12-23(13-10-21)15-17-6-5-7-18(22)14-17/h5-7,14,16H,4,8-13,15H2,1-3H3
• InChIKey: JVQHIXJMRYFSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-chlorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-chlorobenzyl)-3-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0554179
• LogD (pH = 7.4): 2.8223157
• Log P: 3.5483289
• 摩尔折射率: 108.9186 cm^3
• 极化性: 42.3024 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.07
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4