(1S,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 472557
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-3-25-15(2)10-19(22-25)20(26)24-13-17-4-5-18(24)14-23(12-17)11-16-6-8-21-9-7-16/h6-10,17-18H,3-5,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: UURQBXZSPPYIMG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8132328
• LogD (pH = 7.4): 0.93968517
• Log P: 1.5653243
• 摩尔折射率: 113.6867 cm^3
• 极化性: 38.837902 Å^3
• 极化表面积: 54.26 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: 0
• Log P: -0.12
• LOG S: -1.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4