1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 709064
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N4O/c1-12-13(2)18-21(14(12)3)10-8-17(22)20-9-7-15-5-6-16(11-20)19(15)4/h15-16H,5-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: KZXPVHLNORFTSU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: (1R*,6S*)-9-methyl-3-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1375146
• LogD (pH = 7.4): -0.5132244
• Log P: 1.0332752
• 摩尔折射率: 99.9403 cm^3
• 极化性: 33.95796 Å^3
• 极化表面积: 41.37 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: 2.06
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3