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

• ChemBase编号: 484155
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12(N(CCN(C1)CCOCc1ccccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCOCc1ccccc1)CCN2C
• InChI: InChI=1S/C19H29N3O2/c1-21-11-12-22(13-14-24-15-17-5-3-2-4-6-17)16-19(21)8-7-18(23)20-10-9-19/h2-6H,7-16H2,1H3,(H,20,23)
• InChIKey: AXKBQRCNOQVDEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.767904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2418914
• LogD (pH = 7.4): -0.6912532
• Log P: 1.0071479
• 摩尔折射率: 96.4084 cm^3
• 极化性: 37.76176 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.21
• LOG S: -3.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5