8-methyl-2-propyl-N-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 763157
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(C(=O)NCc2ncccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccccn1)CCN(CC2)C
• InChI: InChI=1S/C19H30N4O/c1-3-10-23-15-19(7-11-22(2)12-8-19)13-17(23)18(24)21-14-16-6-4-5-9-20-16/h4-6,9,17H,3,7-8,10-15H2,1-2H3,(H,21,24)
• InChIKey: SHEWQLVMCPTWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-(2-pyridinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.197355
• LogD (pH = 7.4): -2.535421
• Log P: 1.1563203
• 摩尔折射率: 96.6786 cm^3
• 极化性: 38.01644 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.02
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5