8-(3-methylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 424286
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccc1C)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1ncccc1C
• InChI: InChI=1S/C21H26N4O/c1-17-4-2-10-23-20(17)24-13-3-8-21(15-24)9-5-19(26)25(16-21)14-18-6-11-22-12-7-18/h2,4,6-7,10-12H,3,5,8-9,13-16H2,1H3
• InChIKey: ONANVLGQDXWGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methyl-2-pyridinyl)-2-(4-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): 1.2398245
• LogD (pH = 7.4): 2.397372
• Log P: 2.5187476
• 摩尔折射率: 103.1482 cm^3
• 极化性: 39.192543 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: 1.83
• LOG S: -2.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3