butyl 1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase编号: 540131
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)OCCCC)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: CCCCOC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C18H31N3O3/c1-4-6-14-24-17(23)21-13-12-19(3)18(15-21)8-7-16(22)20(10-5-2)11-9-18/h5H,2,4,6-15H2,1,3H3
• InChIKey: GMKUNHKMNPLYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC传统名: butyl 1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• 别名: butyl 9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6642905
• LogD (pH = 7.4): 1.021278
• Log P: 1.4546607
• 摩尔折射率: 94.5801 cm^3
• 极化性: 36.82746 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6