propan-2-yl 2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 457022
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)OC(C)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)OC(C)C
• InChI: InChI=1S/C20H28N2O4/c1-15(2)26-19(24)21-9-7-20(8-10-21)12-18(23)22(14-20)13-16-5-4-6-17(11-16)25-3/h4-6,11,15H,7-10,12-14H2,1-3H3
• InChIKey: NEVINSDUPSTMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: isopropyl 2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: isopropyl 2-(3-methoxybenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8165143
• LogD (pH = 7.4): 1.8165145
• Log P: 1.8165145
• 摩尔折射率: 98.6872 cm^3
• 极化性: 38.4505 Å^3
• 极化表面积: 59.08 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: 2.24
• LOG S: -3.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5