2-(acetamidomethyl)-N-(1H-indol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 645213
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-14(25)22-13-17-4-6-20(27-17)7-10-24(11-8-20)19(26)23-16-2-3-18-15(12-16)5-9-21-18/h2-3,5,9,12,17,21H,4,6-8,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: HKOGKMKANFUQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(1H-indol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(1H-indol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-1H-indol-5-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194944
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.79590684
• LogD (pH = 7.4): 0.79590625
• Log P: 0.7959069
• 摩尔折射率: 103.4475 cm^3
• 极化性: 40.402298 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.28
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3