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

• ChemBase编号: 744547
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C12(N(CCN(C1)C1CCOCC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C1CCOCC1
• InChI: InChI=1S/C18H31N3O2/c1-3-9-20-10-8-18(7-4-17(20)22)15-21(12-11-19(18)2)16-5-13-23-14-6-16/h3,16H,1,4-15H2,2H3
• InChIKey: PBGGNLNAGFATLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(oxan-4-yl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(oxan-4-yl)-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-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1386058
• LogD (pH = 7.4): -1.8163764
• Log P: 0.24576232
• 摩尔折射率: 93.2872 cm^3
• 极化性: 36.407288 Å^3
• 极化表面积: 36.02 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: 2.43
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3