(1S,5R)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 575288
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C1[C@@H]2C(=O)N[C@H](CN1Cc1nnn(c1)c1ccccc1)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c23-17-13-5-4-6-14(18-17)10-21(9-13)11-15-12-22(20-19-15)16-7-2-1-3-8-16/h1-3,7-8,12-14H,4-6,9-11H2,(H,18,23)/t13-,14+/m1/s1
• InChIKey: VUILUHAKEZSSHU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.00166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6381058
• LogD (pH = 7.4): 1.6279522
• Log P: 1.6796194
• 摩尔折射率: 88.0462 cm^3
• 极化性: 34.37394 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3