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

• ChemBase编号: 862735
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)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)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C23H29N3O2/c1-14(2)9-10-26-19-7-5-18(23(26)28)12-25(13-19)22(27)17-6-8-21-20(11-17)15(3)16(4)24-21/h6,8-9,11,18-19,24H,5,7,10,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: IBXYEXHKGGAJFD-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.125671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2018983
• LogD (pH = 7.4): 3.2018988
• Log P: 3.2018988
• 摩尔折射率: 112.8701 cm^3
• 极化性: 43.505684 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 2.94
• LOG S: -4.48
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3