2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 774548
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C18H23N3O/c1-10-6-11(2)16-15(7-10)12(3)17(20-16)18(22)21-13-4-5-14(21)9-19-8-13/h6-7,13-14,19-20H,4-5,8-9H2,1-3H3/t13-,14+
• InChIKey: UAHXGQCAJFIHJQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-3,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.042541
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.4115821
• LogD (pH = 7.4): 2.1429694
• Log P: 2.8196688
• 摩尔折射率: 88.6542 cm^3
• 极化性: 34.79948 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.4
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 1