methyl 4-methyl-3-({7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}amino)benzoate

• ChemBase编号: 646528
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCC2(C1)CCN(C2)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13-4-5-14(16(22)24-3)10-15(13)19-17(23)21-9-7-18(12-21)6-8-20(2)11-18/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: ZCRPPLBWXWNFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonylamino}benzoate
• 别名: methyl 4-methyl-3-{[(7-methyl-2,7-diazaspiro[4.4]non-2-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.167007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2310286
• LogD (pH = 7.4): 0.38427973
• Log P: 1.9448748
• 摩尔折射率: 94.6382 cm^3
• 极化性: 35.496822 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3