N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 694597
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1C(C(=O)NCCNc2ncccc2C)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCNc1ncccc1C
• InChI: InChI=1S/C17H27N5O/c1-13-3-2-6-19-15(13)20-9-10-21-16(23)14-11-17(12-22-14)4-7-18-8-5-17/h2-3,6,14,18,22H,4-5,7-12H2,1H3,(H,19,20)(H,21,23)
• InChIKey: LEICZODHTKUALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5306835
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.6063037
• LogD (pH = 7.4): -5.234423
• Log P: 0.08732697
• 摩尔折射率: 92.3637 cm^3
• 极化性: 35.395638 Å^3
• 极化表面积: 78.08 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: 4
• Log P: -0.05
• LOG S: -2.78
• 极化表面积: 78.08 Å^2
• 可自由旋转的化学键: 5