3-[(3-chloro-4-ethoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 520768
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1cc(c(cc1)OCC)Cl)CC2)C
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H29ClN2O2/c1-3-25-18-5-4-16(14-17(18)21)15-23-12-9-20(10-13-23)7-6-19(24)22(2)11-8-20/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: YUHRELAGOWFQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chloro-4-ethoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(3-chloro-4-ethoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(3-chloro-4-ethoxybenzyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.01761764
• LogD (pH = 7.4): 1.7692677
• Log P: 2.8910284
• 摩尔折射率: 102.5344 cm^3
• 极化性: 39.943813 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4