9-(oxane-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 852462
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1OCCCC1)CC2)CCc1cnccc1
• Canonical SMILES: O=C(C1CCCCO1)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H31N3O3/c26-20-6-8-22(17-25(20)12-7-18-4-3-11-23-16-18)9-13-24(14-10-22)21(27)19-5-1-2-15-28-19/h3-4,11,16,19H,1-2,5-10,12-15,17H2
• InChIKey: VGIUMBKPKXFZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(oxane-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(oxane-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-3-ylethyl)-9-(tetrahydro-2H-pyran-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8943892
• LogD (pH = 7.4): 0.98396456
• Log P: 0.9852699
• 摩尔折射率: 106.9728 cm^3
• 极化性: 41.667027 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: 0.87
• LOG S: -1.45
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4