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

• ChemBase编号: 379006
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-12-16-9-14(21)4-6-17(16)22-18(12)20(26)23-10-13-3-5-15(11-23)24(19(13)25)7-8-27-2/h4,6,9,13,15,22H,3,5,7-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: SYYVBIBMAKJCGI-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1181614
• LogD (pH = 7.4): 2.1181612
• Log P: 2.1181617
• 摩尔折射率: 104.328 cm^3
• 极化性: 40.872414 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 0.96
• LOG S: -2.86
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4