(1R,6S)-9-methyl-3-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 767939
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-13-16(11-20-23(13)17-5-3-4-9-19-17)18(24)22-10-8-14-6-7-15(12-22)21(14)2/h3-5,9,11,14-15H,6-8,10,12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LMKCZUJMGMRCOG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

Provided by Chembridge

• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 94.3947 cm^3
• 极化性: 35.24349 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5958135
• LogD (pH = 7.4): 0.13302176
• Log P: 1.3658141