ethyl 2-chloro-5-({2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}amino)benzoate

• ChemBase编号: 733213
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(N1CC2(CN(CC2)C)CCC1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C19H26ClN3O3/c1-3-26-17(24)15-11-14(5-6-16(15)20)21-18(25)23-9-4-7-19(13-23)8-10-22(2)12-19/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: FBOBPCZCOIFEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-5-({2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}amino)benzoate
• IUPAC传统名: ethyl 2-chloro-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonylamino}benzoate
• 别名: ethyl 2-chloro-5-{[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.04373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35632455
• LogD (pH = 7.4): 1.244127
• Log P: 2.8368747
• 摩尔折射率: 103.7514 cm^3
• 极化性: 39.322468 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4