1-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 447049
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)(CC1)C(=O)N
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H28N4O3/c1-3-9-21-10-8-17(5-4-14(21)23)13-22(12-11-20(17)2)16(25)18(6-7-18)15(19)24/h3H,1,4-13H2,2H3,(H2,19,24)
• InChIKey: WMCCFXBKETVRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.944805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.93085
• LogD (pH = 7.4): -1.2311043
• Log P: -0.76796895
• 摩尔折射率: 94.5225 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.49
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4