2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 650850
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)Cc2cnccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-15-18(16(2)28-23-15)13-25-14-21(11-20(25)27)5-8-24(9-6-21)19(26)10-17-4-3-7-22-12-17/h3-4,7,12H,5-6,8-11,13-14H2,1-2H3
• InChIKey: KXNUHWPTNVJSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(3-pyridinylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18742083
• LogD (pH = 7.4): -0.107491516
• Log P: -0.10634412
• 摩尔折射率: 105.1812 cm^3
• 极化性: 39.77597 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4