8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 344372
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-15-18(17(8-11-22-15)16-6-3-2-4-7-16)19(25)24-12-5-9-21(10-13-24)14-23-20(26)27-21/h2-4,6-8,11H,5,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: DJRJREJUHFHUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.31

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.826864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6452674
• LogD (pH = 7.4): 1.7495608
• Log P: 1.7510834
• 摩尔折射率: 101.515 cm^3
• 极化性: 40.15056 Å^3
• 极化表面积: 71.53 Å^2