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

• ChemBase编号: 723486
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCn2nccc2C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1nccc1C
• InChI: InChI=1S/C18H29N5O2/c1-14-6-8-19-23(14)9-7-17(24)22-11-15-4-5-16(22)12-21(10-15)13-18(25)20(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: KUMLOJQMQLWDJT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): -2.5101976
• LogD (pH = 7.4): -0.8682758
• Log P: -0.5083287
• 摩尔折射率: 108.0824 cm^3
• 极化性: 37.18422 Å^3
• 极化表面积: 61.68 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: 0.49
• LOG S: -2.15
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5