1-methyl-4-(oxane-4-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 574251
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)C2CCOCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-3-9-21-10-8-19(7-4-17(21)23)15-22(12-11-20(19)2)18(24)16-5-13-25-14-6-16/h3,16H,1,4-15H2,2H3
• InChIKey: OICYHLBYVCABNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(oxane-4-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(oxane-4-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 7.4): -0.55290735
• Log P: -0.06752365
• 摩尔折射率: 97.8336 cm^3
• 极化性: 37.942257 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.262117

Provided by Chembridge

• Log P: 0.96
• LOG S: -2.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0