3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]propan-1-one

• ChemBase编号: 847559
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)C(n2cccc2)Cc2nc[nH]c2)[C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C(n1cccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O/c25-20(19(23-3-1-2-4-23)10-17-11-21-13-22-17)24-12-16-6-14-5-15(7-16)9-18(24)8-14/h1-4,11,13-16,18-19H,5-10,12H2,(H,21,22)/t14-,15+,16+,18-,19?
• InChIKey: OXLWVWAUDHHWKK-OBWHYTRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• IUPAC传统名: 3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• 别名: (1R*,3s,6r,8S*)-4-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 13.087969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5529914
• LogD (pH = 7.4): 2.2830517
• Log P: 2.3326657
• 摩尔折射率: 95.9528 cm^3
• 极化性: 37.404007 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4