9-(6-methylpyridine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 529889
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(ccc1)C)CC2)CCc1cnccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c1-18-4-2-6-20(25-18)22(29)26-14-10-23(11-15-26)9-7-21(28)27(17-23)13-8-19-5-3-12-24-16-19/h2-6,12,16H,7-11,13-15,17H2,1H3
• InChIKey: FTRZTCRPRFNGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyridine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyridine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-methylpyridin-2-yl)carbonyl]-2-(2-pyridin-3-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): 1.159823
• LogD (pH = 7.4): 1.2494851
• Log P: 1.2507915
• 摩尔折射率: 111.3652 cm^3
• 极化性: 42.737457 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: 0.91
• LOG S: -1.54
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4