(1S,5R)-3-(1-methyl-1H-indole-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 668440
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[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)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)9-12-25-17-8-7-16(21(25)26)13-24(14-17)22(27)19-5-4-6-20-18(19)10-11-23(20)3/h4-6,9-11,16-17H,7-8,12-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: BAMOOLWVPGSOED-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-1H-indole-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(1-methylindole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(1-methyl-1H-indol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7125916
• LogD (pH = 7.4): 2.7125921
• Log P: 2.7125921
• 摩尔折射率: 107.5759 cm^3
• 极化性: 41.7438 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3