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

• ChemBase编号: 510571
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(n(c2c(c1)cccc2Cl)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)c(Cl)ccc2
• InChI: InChI=1S/C20H24ClN3O2/c1-3-9-24-15-8-7-14(19(24)25)11-23(12-15)20(26)17-10-13-5-4-6-16(21)18(13)22(17)2/h4-6,10,14-15H,3,7-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: TZDXLVSGOIANST-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(7-chloro-1-methyl-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(7-chloro-1-methylindole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(7-chloro-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7547219
• LogD (pH = 7.4): 2.754722
• Log P: 2.754722
• 摩尔折射率: 102.4126 cm^3
• 极化性: 40.18203 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: 1.76
• LOG S: -3.43
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3