4-(5-acetylpyridin-2-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 835446
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(c2ncc(C(=O)C)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(26)18-5-6-19(22-13-18)25-12-11-23(2)21(15-25)8-7-20(27)24(10-9-21)14-17-3-4-17/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3
• InChIKey: ZVXVWQCHPYMEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylpyridin-2-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-acetylpyridin-2-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-acetylpyridin-2-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.072496
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8256048
• LogD (pH = 7.4): 0.8143428
• Log P: 1.1594565
• 摩尔折射率: 106.6489 cm^3
• 极化性: 40.63805 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4