2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 491661
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(C(=O)NCCCNc2ncc(cc2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCNc1ccc(cn1)C)CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15-4-5-17(23-13-15)21-8-3-9-22-18(25)16-12-19(14-24(16)2)6-10-20-11-7-19/h4-5,13,16,20H,3,6-12,14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: POHCWZXZSRHQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.645203
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.666575
• LogD (pH = 7.4): -3.349007
• Log P: 0.53033465
• 摩尔折射率: 102.5238 cm^3
• 极化性: 39.078354 Å^3
• 极化表面积: 69.29 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: 3
• Log P: 0.67
• LOG S: -2.29
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6