1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 348929
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C12(N(CCCN(C2)C)C)CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C18H28N4O/c1-20-10-5-11-21(2)18(15-20)7-12-22(13-8-18)17(23)14-16-6-3-4-9-19-16/h3-4,6,9H,5,7-8,10-15H2,1-2H3
• InChIKey: JLNZUXFAYXBRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-(pyridin-2-yl)ethanone
• 别名: 7,11-dimethyl-3-(pyridin-2-ylacetyl)-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.714548
• LogD (pH = 7.4): -2.2686415
• Log P: 0.2772357
• 摩尔折射率: 92.7085 cm^3
• 极化性: 36.17379 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -0.87
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2