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

• ChemBase编号: 534583
• 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)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1ncccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c22-18-2-1-10-24-20(18)25-14-8-21(9-15-25)7-3-19(27)26(16-21)13-6-17-4-11-23-12-5-17/h1-2,4-5,10-12H,3,6-9,13-16H2
• InChIKey: BNVQYTLSSSWFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloropyridin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloropyridin-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloropyridin-2-yl)-2-(2-pyridin-4-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): 2.5604682
• LogD (pH = 7.4): 2.7394967
• Log P: 2.7421248
• 摩尔折射率: 107.8208 cm^3
• 极化性: 41.160164 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