4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 691897
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C12(N(CCN(C1)Cc1cc(c(c(c1)OC)OC)Cl)C)CCC(=O)NCC2
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H28ClN3O3/c1-22-8-9-23(13-19(22)5-4-17(24)21-7-6-19)12-14-10-15(20)18(26-3)16(11-14)25-2/h10-11H,4-9,12-13H2,1-3H3,(H,21,24)
• InChIKey: JJNHVEGGOXPAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-chloro-4,5-dimethoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 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
• Acid pKa: 13.617814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8564341
• LogD (pH = 7.4): -0.26094258
• Log P: 1.3428255
• 摩尔折射率: 103.0961 cm^3
• 极化性: 40.328896 Å^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.62