(1S,5R)-3-(oxan-4-yl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 608220
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H27N5O2/c27-21(17-4-2-16(3-5-17)20-22-14-23-24-20)26-12-15-1-6-19(26)13-25(11-15)18-7-9-28-10-8-18/h2-5,14-15,18-19H,1,6-13H2,(H,22,23,24)/t15-,19+/m0/s1
• InChIKey: XMCCYPSQKWLBDM-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.680864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8950502
• LogD (pH = 7.4): -0.3886329
• Log P: 0.9080668
• 摩尔折射率: 119.5494 cm^3
• 极化性: 41.493248 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3