methyl 3-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzoate

• ChemBase编号: 740338
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(C(=O)OC)ccc1)CCC2)C1CC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-26-20(25)17-5-2-4-16(12-17)13-22-11-3-9-21(14-22)10-8-19(24)23(15-21)18-6-7-18/h2,4-5,12,18H,3,6-11,13-15H2,1H3
• InChIKey: BMWBHHQKAKZESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzoate
• IUPAC传统名: methyl 3-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzoate
• 别名: methyl 3-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.276712
• LogD (pH = 7.4): 1.4959551
• Log P: 2.424135
• 摩尔折射率: 100.8453 cm^3
• 极化性: 39.232605 Å^3
• 极化表面积: 49.85 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: 2.42
• LOG S: -3.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5