N,8-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 450553
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1nocc1)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1nocc1)C)CCN(CC2)C
• InChI: InChI=1S/C18H30N4O2/c1-4-8-22-14-18(6-9-20(2)10-7-18)12-16(22)17(23)21(3)13-15-5-11-24-19-15/h5,11,16H,4,6-10,12-14H2,1-3H3
• InChIKey: HGAVVWRQBCHWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.4117074
• LogD (pH = 7.4): -2.7672803
• Log P: 0.9622142
• 摩尔折射率: 95.1742 cm^3
• 极化性: 36.739197 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.04
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5