N,8-dimethyl-2-propyl-N-(pyrimidin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 859306
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1ncncc1)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1ccncn1)C)CCN(CC2)C
• InChI: InChI=1S/C19H31N5O/c1-4-9-24-14-19(6-10-22(2)11-7-19)12-17(24)18(25)23(3)13-16-5-8-20-15-21-16/h5,8,15,17H,4,6-7,9-14H2,1-3H3
• InChIKey: ZRPBXOWSQVXEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-2-propyl-N-(pyrimidin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,8-dimethyl-2-propyl-N-(pyrimidin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,8-dimethyl-2-propyl-N-(4-pyrimidinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.7688327
• LogD (pH = 7.4): -3.1457267
• Log P: 0.6741584
• 摩尔折射率: 100.3965 cm^3
• 极化性: 38.96297 Å^3
• 极化表面积: 52.57 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: 0.06
• LOG S: -3.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5