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

• ChemBase编号: 641684
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1cccnc1
• InChI: InChI=1S/C20H32N4O/c1-3-4-12-24(15-17-6-5-9-22-14-17)19(25)18-13-20(16-23(18)2)7-10-21-11-8-20/h5-6,9,14,18,21H,3-4,7-8,10-13,15-16H2,1-2H3
• InChIKey: TZVOTRVVFUYJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.669707
• LogD (pH = 7.4): -2.3830984
• Log P: 1.3600452
• 摩尔折射率: 101.4038 cm^3
• 极化性: 39.859234 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6