7-(4,6-dimethylpyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 644391
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-11-7-12(2)17-8-13(11)14(20)19-6-4-5-16(10-19)9-18(3)15(21)22-16/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: PKFIPIVRTDVIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,6-dimethylpyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(4,6-dimethylpyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4,6-dimethyl-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-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): 0.5570578
• LogD (pH = 7.4): 0.77723074
• Log P: 0.78099567
• 摩尔折射率: 81.4513 cm^3
• 极化性: 31.013378 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.95
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1