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

• ChemBase编号: 705385
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c2cc(O)ccc2n(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-9-24-15-6-5-14(20(24)26)11-23(12-15)21(27)19-13(2)22(3)18-8-7-16(25)10-17(18)19/h7-8,10,14-15,25H,4-6,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FGHVTFZCHWDEGD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1266286
• LogD (pH = 7.4): 2.1232548
• Log P: 2.1266725
• 摩尔折射率: 104.8609 cm^3
• 极化性: 40.661304 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.39
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3