N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]pyridine-2-carboxamide

• ChemBase编号: 674292
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(C(=O)NCCc2nc[nH]c2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)NCCc1nc[nH]c1
• InChI: InChI=1S/C21H27N5O/c27-21(24-3-1-17-11-22-13-25-17)20-10-18(2-4-23-20)26-12-16-6-14-5-15(7-16)9-19(26)8-14/h2,4,10-11,13-16,19H,1,3,5-9,12H2,(H,22,25)(H,24,27)/t14-,15+,16+,19-
• InChIKey: RNPWEBGCWRWHFZ-LZAVGGOZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• 别名: 4-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.087667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1987112
• LogD (pH = 7.4): 1.9964312
• Log P: 2.0492945
• 摩尔折射率: 104.7266 cm^3
• 极化性: 39.72617 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.26
• LOG S: -3.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5