2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 833549
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(C(=O)NCCNc2nccc(c2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCNc1nccc(c1)C)CCNCC2
• InChI: InChI=1S/C18H29N5O/c1-14-3-6-20-16(11-14)21-9-10-22-17(24)15-12-18(13-23(15)2)4-7-19-8-5-18/h3,6,11,15,19H,4-5,7-10,12-13H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: IYTOVSCRUQAANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.554328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.838086
• LogD (pH = 7.4): -3.5280044
• Log P: 0.4703749
• 摩尔折射率: 97.6584 cm^3
• 极化性: 37.235554 Å^3
• 极化表面积: 69.29 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: 3
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5