1-methyl-4-(6-methylpyridazin-3-yl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 633159
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2nnc(cc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ccc(nn1)C
• InChI: InChI=1S/C18H27N5O/c1-4-10-22-11-9-18(8-7-17(22)24)14-23(13-12-21(18)3)16-6-5-15(2)19-20-16/h4-6H,1,7-14H2,2-3H3
• InChIKey: CWVHWFATZLARBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-methylpyridazin-3-yl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(6-methylpyridazin-3-yl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(6-methylpyridazin-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9492127
• LogD (pH = 7.4): -0.16440089
• Log P: 0.7040818
• 摩尔折射率: 97.9216 cm^3
• 极化性: 36.423992 Å^3
• 极化表面积: 52.57 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: 1.29
• LOG S: -2.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3