(1R,5R)-N,N-dimethyl-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 709679
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3nc(c(c3C)C)C)C[C@H](C1)CC2
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-13-14(2)20-24(15(13)3)9-8-18(25)23-11-16-6-7-17(23)12-22(10-16)19(26)21(4)5/h16-17H,6-12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: DTLZHYJAYKJFKU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(trimethylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35607433
• LogD (pH = 7.4): 0.35873693
• Log P: 0.358771
• 摩尔折射率: 112.7562 cm^3
• 极化性: 38.484383 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3