9-(oxane-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 412075
• 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)CCc1ccncc1
• Canonical SMILES: O=C(C1CCCCO1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H31N3O3/c26-20-4-8-22(17-25(20)13-7-18-5-11-23-12-6-18)9-14-24(15-10-22)21(27)19-3-1-2-16-28-19/h5-6,11-12,19H,1-4,7-10,13-17H2
• InChIKey: WTNQNPLSWRSHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(oxane-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(oxane-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-4-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): 0.86897725
• LogD (pH = 7.4): 0.98353374
• Log P: 0.9852699
• 摩尔折射率: 106.9728 cm^3
• 极化性: 41.66687 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