2-(3-methylbut-2-en-1-yl)-8-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 387805
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)7-10-24-14-21(13-18(24)25)8-11-23(12-9-21)20(26)19-16-5-3-4-6-17(16)27-22-19/h7H,3-6,8-14H2,1-2H3
• InChIKey: JETSWXQVQDJWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0392022
• LogD (pH = 7.4): 2.0392027
• Log P: 2.0392027
• 摩尔折射率: 105.1928 cm^3
• 极化性: 39.11358 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3