8-(5-methylpyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 793182
• 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)c1cc(cnc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cncc(c1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-5-15(3)22-13-19(25-18(22)24)6-8-21(9-7-19)17(23)16-10-14(2)11-20-12-16/h10-12,15H,4-9,13H2,1-3H3
• InChIKey: VHIAHFBXINCHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylpyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methylpyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-methylpyridin-3-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): 1.9178063
• LogD (pH = 7.4): 1.9325051
• Log P: 1.9326966
• 摩尔折射率: 95.373 cm^3
• 极化性: 36.591675 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: 1.91
• LOG S: -3.35
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4