N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 703927
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC(=O)N(CCOc2cc(ccc2)CC)C)CC2(O1)CCNCC2
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)CN1CC2(OC1=O)CCNCC2)C
• InChI: InChI=1S/C20H29N3O4/c1-3-16-5-4-6-17(13-16)26-12-11-22(2)18(24)14-23-15-20(27-19(23)25)7-9-21-10-8-20/h4-6,13,21H,3,7-12,14-15H2,1-2H3
• InChIKey: SCRZUUDLOWDAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.398314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0443594
• LogD (pH = 7.4): -1.106773
• Log P: 1.1527894
• 摩尔折射率: 101.8545 cm^3
• 极化性: 39.907814 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7