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

• ChemBase编号: 346091
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-4-22-18(24)20(11-14-21(15-12-20)16(2)3)23(19(22)25)13-10-17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: LPCOBWIYRJVTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-phenylethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-isopropyl-1-(2-phenylethyl)-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): -0.86769927
• LogD (pH = 7.4): 0.6576716
• Log P: 2.3954103
• 摩尔折射率: 99.614 cm^3
• 极化性: 38.59477 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3