N,N-dimethyl-2-[(1S,5R)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 413353
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(ncc(c1)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-23(2)21(27)16-24-11-17-8-9-20(15-24)25(12-17)13-18-10-22-26(14-18)19-6-4-3-5-7-19/h3-7,10,14,17,20H,8-9,11-13,15-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: UZHWSFJQDLUKSV-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3317347
• LogD (pH = 7.4): 0.4594714
• Log P: 1.5360596
• 摩尔折射率: 108.5341 cm^3
• 极化性: 42.315285 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5