(1R,2S,9R)-11-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 447476
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N12[C@H]([C@H]3CN(CC(=O)N4c5c(CC4)cccc5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-20-7-3-6-19-17-10-15(12-24(19)20)11-22(13-17)14-21(26)23-9-8-16-4-1-2-5-18(16)23/h1-2,4-5,15,17,19H,3,6-14H2/t15?,17?,19-/m0/s1
• InChIKey: QGLJRGYFENSJJY-KVWWFHCMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 17.54406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.235252
• LogD (pH = 7.4): 0.48033413
• Log P: 0.9820339
• 摩尔折射率: 100.4237 cm^3
• 极化性: 38.96498 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2