methyl 4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)benzoate

• ChemBase编号: 506448
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(C(=O)OC)cc1)CCC2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H24N2O4/c1-19-13-18(24-17(19)22)8-3-10-20(11-9-18)12-14-4-6-15(7-5-14)16(21)23-2/h4-7H,3,8-13H2,1-2H3
• InChIKey: MWKJKHBNOHFQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)benzoate
• 别名: methyl 4-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99093115
• LogD (pH = 7.4): 0.70266014
• Log P: 2.0607176
• 摩尔折射率: 90.5371 cm^3
• 极化性: 35.146038 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4