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

• ChemBase编号: 671009
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1cccnc1)Cc1cccnc1)CCNCC2
• InChI: InChI=1S/C22H29N5O/c1-26-17-22(6-10-23-11-7-22)12-20(26)21(28)27(15-18-4-2-8-24-13-18)16-19-5-3-9-25-14-19/h2-5,8-9,13-14,20,23H,6-7,10-12,15-17H2,1H3
• InChIKey: DZPGLRIBWCEIOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4267745
• LogD (pH = 7.4): -3.0920558
• Log P: 0.5429469
• 摩尔折射率: 109.9859 cm^3
• 极化性: 43.025223 Å^3
• 极化表面积: 61.36 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: 1
• Log P: -0.04
• LOG S: -1.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5