(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 325469
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)NCCc2ccccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)NCCc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-16-20(24-15-23-16)14-25-11-18-7-8-19(13-25)26(12-18)21(27)22-10-9-17-5-3-2-4-6-17/h2-6,15,18-19H,7-14H2,1H3,(H,22,27)(H,23,24)/t18-,19+/m0/s1
• InChIKey: FWOFUBXVRFJGPJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82593596
• LogD (pH = 7.4): 0.93707204
• Log P: 1.3949088
• 摩尔折射率: 107.1082 cm^3
• 极化性: 41.169777 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5