N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 383659
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H24N2O3/c24-19-12-17(21(26-19)8-1-2-9-21)20(25)23(16-4-5-16)13-14-3-6-18-15(11-14)7-10-22-18/h3,6-7,10-11,16-17,22H,1-2,4-5,8-9,12-13H2
• InChIKey: KVIPTZOWELQUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.401337
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.735883
• LogD (pH = 7.4): 2.735883
• Log P: 2.735883
• 摩尔折射率: 97.2227 cm^3
• 极化性: 39.251354 Å^3
• 极化表面积: 62.4 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: 1
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4