methyl 2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 633356
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)OC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-23-16(22)19-8-6-17(7-9-19)10-15(21)20(12-17)11-13-2-4-14(18)5-3-13/h2-5H,6-12H2,1H3
• InChIKey: DCHVRKZRRZWTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: methyl 2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: methyl 2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8048472
• LogD (pH = 7.4): 1.8048474
• Log P: 1.8048474
• 摩尔折射率: 87.8614 cm^3
• 极化性: 34.14262 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3