8-(5-chloropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 383899
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cc1)Cl)CCC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23ClN4O/c21-17-4-5-18(23-12-17)24-10-2-7-20(14-24)8-6-19(26)25(15-20)13-16-3-1-9-22-11-16/h1,3-5,9,11-12H,2,6-8,10,13-15H2
• InChIKey: BITAQUMFKUQVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-chloropyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-chloro-2-pyridinyl)-2-(3-pyridinylmethyl)-2,8-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): 2.5034447
• LogD (pH = 7.4): 2.60792
• Log P: 2.609371
• 摩尔折射率: 102.9118 cm^3
• 极化性: 39.303436 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3