N-(2,3-dihydro-1H-inden-4-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 380458
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Nc1c3c(ccc1)CCC3)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H23N3O3/c1-20-11-18(24-17(20)23)9-4-10-21(12-18)16(22)19-15-8-3-6-13-5-2-7-14(13)15/h3,6,8H,2,4-5,7,9-12H2,1H3,(H,19,22)
• InChIKey: LIYADFDYRWWQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.498119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4150865
• LogD (pH = 7.4): 2.4150863
• Log P: 2.4150865
• 摩尔折射率: 91.318 cm^3
• 极化性: 34.345383 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1