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

• ChemBase编号: 737393
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(Cl)ccc2)C)CC2(O1)CCNCC2
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)CN1CC2(OC1=O)CCNCC2)C
• InChI: InChI=1S/C17H22ClN3O3/c1-20(10-13-3-2-4-14(18)9-13)15(22)11-21-12-17(24-16(21)23)5-7-19-8-6-17/h2-4,9,19H,5-8,10-12H2,1H3
• InChIKey: GOGSAJDNEGZQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-(3-chlorobenzyl)-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: 18.374352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3178813
• LogD (pH = 7.4): -1.3802949
• Log P: 0.8792675
• 摩尔折射率: 91.0775 cm^3
• 极化性: 35.67271 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4