4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 688597
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C12(N(CCN(Cc3c(cc(c(c3)Cl)OC)OC)C1)C)CCC(=O)NCC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCN(C2(C1)CCNC(=O)CC2)C)Cl
• InChI: InChI=1S/C19H28ClN3O3/c1-22-8-9-23(13-19(22)5-4-18(24)21-7-6-19)12-14-10-15(20)17(26-3)11-16(14)25-2/h10-11H,4-9,12-13H2,1-3H3,(H,21,24)
• InChIKey: KLKPVMLJTNIARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-chloro-2,4-dimethoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.585786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8101948
• LogD (pH = 7.4): -0.17665623
• Log P: 1.3428255
• 摩尔折射率: 103.0961 cm^3
• 极化性: 40.31894 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 0.57
• LOG S: -2.47
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4