4-[(3-chlorophenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 862130
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C12(N(CCN(C1)Cc1cc(Cl)ccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-22-10-11-23(15-17-4-3-5-18(21)14-17)16-20(22)7-6-19(25)24(9-8-20)12-13-26-2/h3-5,14H,6-13,15-16H2,1-2H3
• InChIKey: NDPYUWFVVGLVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-chlorobenzyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2508484
• LogD (pH = 7.4): 0.4267394
• Log P: 1.8348687
• 摩尔折射率: 106.1099 cm^3
• 极化性: 41.467056 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.88
• LOG S: -3.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5