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

• ChemBase编号: 354540
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CN1C(=O)CC2(C1)CCCCC2)C
• Canonical SMILES: CN(C(=O)CN1CC2(CC1=O)CCCCC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H29N3O3/c1-22(12-16-15-7-3-4-8-17(15)26-21-16)19(25)13-23-14-20(11-18(23)24)9-5-2-6-10-20/h2-14H2,1H3
• InChIKey: ZOTPNZYEDUYSRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.448301
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7622505
• LogD (pH = 7.4): 1.7622516
• Log P: 1.7622516
• 摩尔折射率: 98.7714 cm^3
• 极化性: 37.722878 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4