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

• ChemBase编号: 833954
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncccc1Cl)CC2)CCc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)c1ncccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c22-18-4-2-11-24-20(18)25-13-8-21(9-14-25)7-5-19(27)26(16-21)12-6-17-3-1-10-23-15-17/h1-4,10-11,15H,5-9,12-14,16H2
• InChIKey: HSMCUYMVFVEIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloropyridin-2-yl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloropyridin-2-yl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloropyridin-2-yl)-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): 2.58588
• LogD (pH = 7.4): 2.7399275
• Log P: 2.7421248
• 摩尔折射率: 107.8208 cm^3
• 极化性: 41.16032 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4