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

• ChemBase编号: 496793
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: C12(N(CCN(C1)Cc1ccc(Cl)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3O/c1-20-10-11-21(12-14-2-4-15(18)5-3-14)13-17(20)7-6-16(22)19-9-8-17/h2-5H,6-13H2,1H3,(H,19,22)
• InChIKey: NABUPSVXKJSTNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5745896
• LogD (pH = 7.4): -0.01144895
• Log P: 1.6581681
• 摩尔折射率: 90.1697 cm^3
• 极化性: 35.246742 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 0.82
• LOG S: -2.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2