(1S,5R)-6-(cyclobutylmethyl)-3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 741924
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-4-19-14(2)22-25(15(19)3)13-20(26)23-11-17-8-9-18(12-23)24(21(17)27)10-16-6-5-7-16/h16-18H,4-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: JGTMMNAKTZVCTL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7890879
• LogD (pH = 7.4): 1.7912089
• Log P: 1.7912359
• 摩尔折射率: 116.1327 cm^3
• 极化性: 40.289013 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5