(1S,5R)-3-[2-(1H-indazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 350728
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ncc2c1cccc2)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)9-10-24-18-8-7-17(21(24)27)12-23(13-18)20(26)14-25-19-6-4-3-5-16(19)11-22-25/h3-6,9,11,17-18H,7-8,10,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: PAXXCRGWMFYRPE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(1H-indazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(indazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-indazol-1-ylacetyl)-6-(3-methyl-2-buten-1-yl)-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): 1.6572809
• LogD (pH = 7.4): 1.6572922
• Log P: 1.6572924
• 摩尔折射率: 115.6522 cm^3
• 极化性: 41.13862 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4