(1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 605020
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CCCC)Cc1ncccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-2-3-7-20-23-11-18(24-20)13-25-12-16-8-9-19(15-25)26(21(16)27)14-17-6-4-5-10-22-17/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: FULTXDWEGQOEEX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.28663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56391764
• LogD (pH = 7.4): 1.7993325
• Log P: 1.9363247
• 摩尔折射率: 104.7811 cm^3
• 极化性: 40.972218 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7