4-methyl-9-[2-(pyridin-3-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573485
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)COC2(C1)CCN(C(=O)Cc1cnccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCC(=O)N(C2)C)Cc1cccnc1
• InChI: InChI=1S/C16H21N3O3/c1-18-12-16(22-11-15(18)21)4-7-19(8-5-16)14(20)9-13-3-2-6-17-10-13/h2-3,6,10H,4-5,7-9,11-12H2,1H3
• InChIKey: XSUAKJPGXQRDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-[2-(pyridin-3-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-[2-(pyridin-3-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 4-methyl-9-(pyridin-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.799921
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2154801
• LogD (pH = 7.4): -1.1355929
• Log P: -1.1344461
• 摩尔折射率: 80.9206 cm^3
• 极化性: 31.368664 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.12
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2