3-{2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 376522
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C1(=O)N(CC(=O)N2CC(c3ccc(cc3)F)OCC2)CC2(O1)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H24FN3O4/c20-15-3-1-14(2-4-15)16-11-22(9-10-26-16)17(24)12-23-13-19(27-18(23)25)5-7-21-8-6-19/h1-4,16,21H,5-13H2
• InChIKey: JAVUQWVVCUFSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.335272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9379573
• LogD (pH = 7.4): -2.000371
• Log P: 0.2591914
• 摩尔折射率: 95.2338 cm^3
• 极化性: 37.16451 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.7
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3