N,N-dimethyl-2-[(1S,5R)-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 550145
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)16-8-17(22(5)20-16)19(26)24-10-14-6-7-15(24)11-23(9-14)12-18(25)21(3)4/h8,13-15H,6-7,9-12H2,1-5H3/t14-,15+/m0/s1
• InChIKey: SCZBSFMJPQVNQX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.79
• 极化表面积: 61.68 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2289463
• LogD (pH = 7.4): 0.293561
• Log P: 0.52959025
• 摩尔折射率: 113.0753 cm^3
• 极化性: 38.734997 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4