methyl 2-({2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}amino)acetate

• ChemBase编号: 605422
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCC(=O)OC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CNC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O4/c1-27-17(25)11-21-18(26)22-8-6-19(7-9-22)10-16(24)23(13-19)12-14-2-4-15(20)5-3-14/h2-5H,6-13H2,1H3,(H,21,26)
• InChIKey: GBRWKBUAUQJKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}amino)acetate
• IUPAC传统名: methyl 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonylamino}acetate
• 别名: methyl N-{[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.611618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.699564
• LogD (pH = 7.4): 0.69956416
• Log P: 0.69956416
• 摩尔折射率: 100.6649 cm^3
• 极化性: 39.078808 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.11
• LOG S: -3.87
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5