8-(6-methylpyridine-2-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 701066
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nc(ccc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-6-15(3)22-13-19(25-18(22)24)9-11-21(12-10-19)17(23)16-8-5-7-14(2)20-16/h5,7-8,15H,4,6,9-13H2,1-3H3
• InChIKey: AQHOYYRWZBUMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridine-2-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methylpyridine-2-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(6-methylpyridin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9364078
• LogD (pH = 7.4): 1.9364946
• Log P: 1.9364957
• 摩尔折射率: 94.5513 cm^3
• 极化性: 36.596676 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4