N-(4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase编号: 383921
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H29N5O/c1-15-21(23-14-22-15)13-25-9-18-5-8-20(12-25)26(11-18)10-17-3-6-19(7-4-17)24-16(2)27/h3-4,6-7,14,18,20H,5,8-13H2,1-2H3,(H,22,23)(H,24,27)/t18-,20+/m0/s1
• InChIKey: JWIKFEDLHIZSAH-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-[4-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.879026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3165977
• LogD (pH = 7.4): 0.30763677
• Log P: 1.2269331
• 摩尔折射率: 109.3716 cm^3
• 极化性: 41.547062 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5