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

• ChemBase编号: 854268
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c[nH]c4c3cccc4)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)9-10-25-18-8-7-16(22(25)27)13-24(14-18)21(26)11-17-12-23-20-6-4-3-5-19(17)20/h3-6,9,12,16,18,23H,7-8,10-11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: HUSIYDWREJBSEP-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.7306 cm^3
• 极化性: 42.039078 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4690812
• LogD (pH = 7.4): 2.4690814
• Log P: 2.4690814

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.44