3-{3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propanoyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 653256
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CCN1[C@H](CCC[C@H]1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CCN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H36N4O2/c1-16-6-4-7-17(2)24(16)13-8-18(25)23-14-9-20(10-15-23)19(26)21-11-5-12-22(20)3/h16-17H,4-15H2,1-3H3,(H,21,26)/t16-,17+
• InChIKey: NSUBNAVONJXHHG-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propanoyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propanoyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{3-[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]propanoyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.1609335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4122763
• LogD (pH = 7.4): -2.6718295
• Log P: 0.26719603
• 摩尔折射率: 104.5581 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3