2-(1H-indol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 467333
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-15-21(25-14-24-15)13-26-10-16-6-7-18(12-26)27(11-16)22(28)8-17-9-23-20-5-3-2-4-19(17)20/h2-5,9,14,16,18,23H,6-8,10-13H2,1H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: CTXRDBPSGMJGGU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-3-ylacetyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.051353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82290316
• LogD (pH = 7.4): 0.9487912
• Log P: 1.4247457
• 摩尔折射率: 109.9756 cm^3
• 极化性: 43.406395 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4