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

• ChemBase编号: 853018
• 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)C1(OCCC1)C)CC2)CCc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C22H31N3O3/c1-21(7-3-15-28-21)20(27)24-13-9-22(10-14-24)8-5-19(26)25(17-22)12-6-18-4-2-11-23-16-18/h2,4,11,16H,3,5-10,12-15,17H2,1H3
• InChIKey: PLLCFRIDZXXIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyloxolane-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyloxolane-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 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
• Log P: 0.9734671
• 摩尔折射率: 107.0851 cm^3
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8825865
• LogD (pH = 7.4): 0.9721618

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• Log P: 0.85
• LOG S: -1.44
• 质子受体: 4
• 质子供体: 0