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

• ChemBase编号: 318178
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H27N3O3/c1-14-15(5-4-6-16(14)25-3)18(24)22-12-11-21(2)19(13-22)8-7-17(23)20-10-9-19/h4-6H,7-13H2,1-3H3,(H,20,23)
• InChIKey: YQJBMDHJNJAXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.551051
• LogD (pH = 7.4): 0.1887755
• Log P: 0.76646924
• 摩尔折射率: 97.1984 cm^3
• 极化性: 37.14667 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2