2-cyclopentyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 317083
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)CC3CCCC3)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CC1CCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H31FN2O3/c24-19-7-5-18(6-8-19)22(28)26-13-11-23(12-14-26)10-9-20(29-23)16-25-21(27)15-17-3-1-2-4-17/h5-8,17,20H,1-4,9-16H2,(H,25,27)
• InChIKey: YLTLVOKCFFYDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.524643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.643857
• LogD (pH = 7.4): 2.6438572
• Log P: 2.6438572
• 摩尔折射率: 109.2924 cm^3
• 极化性: 42.02656 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5