1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione

• ChemBase编号: 689249
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-24-13-6-10-21(24)22(27)23(28)26-16-19-11-12-20(26)17-25(15-19)14-5-9-18-7-3-2-4-8-18/h2-4,6-8,10,13,19-20H,5,9,11-12,14-17H2,1H3/t19-,20+/m0/s1
• InChIKey: ZEWDHJQLLGXZLQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42106873
• LogD (pH = 7.4): 2.1838896
• Log P: 3.229367
• 摩尔折射率: 111.2444 cm^3
• 极化性: 42.746094 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6