2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 343535
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H29N5O2/c1-13-8-17(19)23(20-13)12-18(24)22-10-14-2-3-16(22)11-21(9-14)15-4-6-25-7-5-15/h8,14-16H,2-7,9-12,19H2,1H3/t14-,16+/m0/s1
• InChIKey: PXCHDRUMAFSPFP-GOEBONIOSA-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-(oxan-4-yl)-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-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): -4.0995097
• LogD (pH = 7.4): -2.7389112
• Log P: -0.71037424
• 摩尔折射率: 107.5538 cm^3
• 极化性: 37.074734 Å^3
• 极化表面积: 76.62 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.62
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 3