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

• ChemBase编号: 653363
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-4-23-10-9-20(8-7-18(23)25)14-24(12-11-22(20)3)19(26)16-6-5-15(2)17(21)13-16/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: XTYYSBRBKHHFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[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): 0.030384198
• LogD (pH = 7.4): 1.7017199
• Log P: 2.1086693
• 摩尔折射率: 105.1853 cm^3
• 极化性: 40.177948 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2