9-(4-methylpyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 835899
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C23H28N4O2/c1-18-6-12-24-16-20(18)22(29)26-14-9-23(10-15-26)8-5-21(28)27(17-23)13-7-19-4-2-3-11-25-19/h2-4,6,11-12,16H,5,7-10,13-15,17H2,1H3
• InChIKey: QMHVVEBSYBVUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylpyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylpyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methylpyridin-3-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1863339
• LogD (pH = 7.4): 1.2756058
• Log P: 1.2768159
• 摩尔折射率: 111.6091 cm^3
• 极化性: 42.73188 Å^3
• 极化表面积: 66.4 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: 0.63
• LOG S: -1.3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4