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

• ChemBase编号: 398778
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[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(c1)cc(cc2)OC
• InChI: InChI=1S/C20H25N3O4/c1-26-8-7-23-15-4-3-13(19(23)24)11-22(12-15)20(25)18-10-14-9-16(27-2)5-6-17(14)21-18/h5-6,9-10,13,15,21H,3-4,7-8,11-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: LLOFQZQZIVRCDZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.654268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8430241
• LogD (pH = 7.4): 0.8430222
• Log P: 0.8430243
• 摩尔折射率: 100.9452 cm^3
• 极化性: 39.75204 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.9
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5