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

• ChemBase编号: 456855
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(c2c(c1)ccc(c2)OC)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)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-9-24-16-7-5-15(20(24)25)12-23(13-16)21(26)19-10-14-6-8-17(27-3)11-18(14)22(19)2/h6,8,10-11,15-16H,4-5,7,9,12-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XSBRYHLCVHHGDL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-methoxy-1-methylindole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-6-propyl-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): 1.9930059
• LogD (pH = 7.4): 1.9930062
• Log P: 1.9930062
• 摩尔折射率: 104.071 cm^3
• 极化性: 40.81167 Å^3
• 极化表面积: 54.78 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: 1.08
• LOG S: -2.82
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4