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

• ChemBase编号: 794494
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)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)C
• InChI: InChI=1S/C21H27N3O3/c1-13-4-7-18-17(10-13)14(2)19(22-18)21(26)23-11-15-5-6-16(12-23)24(20(15)25)8-9-27-3/h4,7,10,15-16,22H,5-6,8-9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: CNVYLEPQFCARDJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3,5-dimethyl-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,5-dimethyl-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-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: 13.7455635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.027538
• LogD (pH = 7.4): 2.0275383
• Log P: 2.0275383
• 摩尔折射率: 104.5644 cm^3
• 极化性: 40.754333 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: 0.64
• LOG S: -2.44
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4