8-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 452439
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)CC2
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)CN1[C@H](C)CCC[C@@H]1C)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)8-9-18-22-20(27)21(23-18)10-12-24(13-11-21)19(26)14-25-16(3)6-5-7-17(25)4/h15-17H,5-14H2,1-4H3,(H,22,23,27)/t16-,17+
• InChIKey: ZMSYBHHNQOASPM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.21636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.064546
• LogD (pH = 7.4): 0.708624
• Log P: 1.8295411
• 摩尔折射率: 106.9747 cm^3
• 极化性: 41.89339 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.13
• LOG S: -2.91
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5