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

• ChemBase编号: 790170
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC
• InChI: InChI=1S/C20H29N3O3/c1-5-23-19(25)22(14-16-7-6-8-17(13-16)26-4)18(24)20(23)9-11-21(12-10-20)15(2)3/h6-8,13,15H,5,9-12,14H2,1-4H3
• InChIKey: OTXLTMHDFZJKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-isopropyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-isopropyl-3-(3-methoxybenzyl)-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): -1.3140318
• LogD (pH = 7.4): 0.21133895
• Log P: 1.9490777
• 摩尔折射率: 101.3222 cm^3
• 极化性: 39.272144 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2