5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 709032
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H25N5O/c25-19(15-5-7-17-18(8-15)21-22-20-17)24-11-14-4-6-16(12-24)23(10-14)9-13-2-1-3-13/h5,7-8,13-14,16H,1-4,6,9-12H2,(H,20,21,22)/t14-,16-/m1/s1
• InChIKey: XHSMGFXCJDUQDT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.142935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0233889
• LogD (pH = 7.4): 0.43775317
• Log P: 1.0683036
• 摩尔折射率: 97.3444 cm^3
• 极化性: 38.04298 Å^3
• 极化表面积: 65.12 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: 2.17
• LOG S: -3.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3