N-(2,5-dimethyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 704628
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1(c(c(cc1C)CN1CCC2(CC1)CCOCC2)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H29N3O2/c1-14-12-17(15(2)21(14)19-16(3)22)13-20-8-4-18(5-9-20)6-10-23-11-7-18/h12H,4-11,13H2,1-3H3,(H,19,22)
• InChIKey: XUQSWQYOQDZSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}pyrrol-1-yl)acetamide
• 别名: N-[2,5-dimethyl-3-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)-1H-pyrrol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.825469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.508287
• LogD (pH = 7.4): -0.9767882
• Log P: 0.74999267
• 摩尔折射率: 94.6505 cm^3
• 极化性: 35.618168 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.43
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3