2-(3-methylfuran-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 774624
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1occc1C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-15-5-11-26-17(15)18(24)23-10-7-20(14-23)6-3-9-22(19(20)25)13-16-4-2-8-21-12-16/h2,4-5,8,11-12H,3,6-7,9-10,13-14H2,1H3
• InChIKey: ROMLYRYLFFFHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylfuran-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methylfuran-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-methyl-2-furoyl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2313415
• LogD (pH = 7.4): 1.3026063
• Log P: 1.303616
• 摩尔折射率: 97.4305 cm^3
• 极化性: 36.83829 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -3.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3