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

• ChemBase编号: 490573
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: C1(=O)N(CC(=O)N(CCOc2cc(Cl)ccc2)C)CC2(O1)CCNCC2
• Canonical SMILES: Clc1cccc(c1)OCCN(C(=O)CN1CC2(OC1=O)CCNCC2)C
• InChI: InChI=1S/C18H24ClN3O4/c1-21(9-10-25-15-4-2-3-14(19)11-15)16(23)12-22-13-18(26-17(22)24)5-7-20-8-6-18/h2-4,11,20H,5-10,12-13H2,1H3
• InChIKey: LNXQOPCIABUMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[2-(3-chlorophenoxy)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): -2.3983047
• LogD (pH = 7.4): -1.4607184
• Log P: 0.798844
• 摩尔折射率: 97.0171 cm^3
• 极化性: 38.22396 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6