2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 491347
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H26N6O/c1-14-7-18(20)25(22-14)13-19(26)24-11-16-4-5-17(24)12-23(10-16)9-15-3-2-6-21-8-15/h2-3,6-8,16-17H,4-5,9-13,20H2,1H3/t16-,17+/m0/s1
• InChIKey: VDSGPJSFJSFEOE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6883743
• LogD (pH = 7.4): -0.89800775
• Log P: -0.16475965
• 摩尔折射率: 111.534 cm^3
• 极化性: 38.421116 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.09
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4