(1S,5R)-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 773326
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]2C(=O)N[C@H](C1)CCC2)C)C
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N4O2/c1-11-15(12(2)20(3)19-11)7-8-16(22)21-9-13-5-4-6-14(10-21)18-17(13)23/h13-14H,4-10H2,1-3H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: JFFDHSLEKGNHSZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[3-(trimethylpyrazol-4-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.095011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4308057
• LogD (pH = 7.4): 0.4332943
• Log P: 0.43332618
• 摩尔折射率: 99.4758 cm^3
• 极化性: 33.660435 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.87
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3