3-ethyl-8-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 674895
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)c1ccncc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H21N5O3/c1-2-23-13-19(27-18(23)26)5-9-24(10-6-19)17(25)15-11-21-16(22-12-15)14-3-7-20-8-4-14/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3
• InChIKey: RXZIVZBOPBPCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34715673
• LogD (pH = 7.4): 0.34907687
• Log P: 0.34910142
• 摩尔折射率: 108.8634 cm^3
• 极化性: 37.80631 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.22
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3