N-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-4-fluorobenzamide

• ChemBase编号: 758507
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCNC(=O)c1ccc(cc1)F)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O4/c1-2-22-13-19(27-18(22)26)8-11-23(12-9-19)16(24)7-10-21-17(25)14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,25)
• InChIKey: AESFRZRXVUMKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-4-fluorobenzamide
• IUPAC传统名: N-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-4-fluorobenzamide
• 别名: N-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]-4-fluorobenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.527713
• Log P: 0.527713
• 摩尔折射率: 96.6642 cm^3
• 极化性: 36.696247 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5277127

Provided by Chembridge

• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1