3-ethyl-8-[4-(1H-pyrrol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 686829
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(Cn3cccc3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)Cn1cccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-23-16-21(27-20(23)26)9-13-24(14-10-21)19(25)18-7-5-17(6-8-18)15-22-11-3-4-12-22/h3-8,11-12H,2,9-10,13-16H2,1H3
• InChIKey: AAGKAUQGHOCKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[4-(1H-pyrrol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[4-(pyrrol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[4-(1H-pyrrol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2813146
• LogD (pH = 7.4): 2.2813148
• Log P: 2.2813148
• 摩尔折射率: 103.213 cm^3
• 极化性: 39.247562 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4