N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 419985
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(=O)N(CC(=O)N(Cc2noc3c2CCCC3)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H26N4O4/c1-21(10-14-13-4-2-3-5-15(13)26-20-14)16(23)11-22-12-18(25-17(22)24)6-8-19-9-7-18/h19H,2-12H2,1H3
• InChIKey: GYWPSEOMZUOIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.357664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2595618
• LogD (pH = 7.4): -2.3219745
• Log P: -0.062411997
• 摩尔折射率: 94.7062 cm^3
• 极化性: 36.316338 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4