1,9-dimethyl-4-[3-(pyridin-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 791208
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCc2ccncc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-21-12-9-19(8-5-17(21)24)15-23(14-13-22(19)2)18(25)4-3-16-6-10-20-11-7-16/h6-7,10-11H,3-5,8-9,12-15H2,1-2H3
• InChIKey: MBVPPAXGCWRVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(pyridin-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(pyridin-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(3-pyridin-4-ylpropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化性: 37.698563 Å^3
• 极化表面积: 56.75 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): -2.5796454
• LogD (pH = 7.4): -0.72777444
• Log P: -0.15854321
• 摩尔折射率: 97.0862 cm^3

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.02