N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridine-2-carboxamide

• ChemBase编号: 530939
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)c1cc(C(=O)NCCc2nc[nH]c2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H29N5O/c1-20(2)9-17-10-21(3,12-20)13-26(17)16-5-7-23-18(8-16)19(27)24-6-4-15-11-22-14-25-15/h5,7-8,11,14,17H,4,6,9-10,12-13H2,1-3H3,(H,22,25)(H,24,27)/t17-,21-/m1/s1
• InChIKey: UQUKQZZVRNXOSF-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridine-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.087659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6092281
• LogD (pH = 7.4): 2.4066222
• Log P: 2.4594805
• 摩尔折射率: 106.2524 cm^3
• 极化性: 40.452347 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: 0.79
• LOG S: -2.55
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5