4-[2-(benzyloxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 565478
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)COCc2ccccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-21-11-12-22(15-19(21)8-7-17(23)20-10-9-19)18(24)14-25-13-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H,20,23)
• InChIKey: NISYYGMSAGEFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.529615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.245365
• LogD (pH = 7.4): -0.49862424
• Log P: 0.10689624
• 摩尔折射率: 96.0895 cm^3
• 极化性: 37.44808 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4