2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 789993
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N1CC(C1)OCc1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CN(C(=O)C2)CC(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-22-9-7-21(8-10-22)11-19(25)24(16-21)14-20(26)23-12-18(13-23)27-15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: VUNOJMMPPAHDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.425457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.836095
• LogD (pH = 7.4): -1.2009513
• Log P: 0.3142767
• 摩尔折射率: 103.6067 cm^3
• 极化性: 40.401627 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5