3-(1H-indol-3-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 365864
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N4O/c29-24(11-9-19-13-26-23-7-2-1-6-22(19)23)28-15-18-8-10-21(28)17-27(14-18)16-20-5-3-4-12-25-20/h1-7,12-13,18,21,26H,8-11,14-17H2/t18-,21+/m0/s1
• InChIKey: QKFHLPZFGDJTOM-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1390333
• LogD (pH = 7.4): 2.6034439
• Log P: 2.8002126
• 摩尔折射率: 114.4737 cm^3
• 极化性: 45.798523 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5