2-{5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase编号: 485740
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-8-7-23-14-22-19-9-17(4-6-20(19)23)21(27)25-12-16-3-5-18(13-25)24(11-16)10-15-1-2-15/h4,6,9,14-16,18,26H,1-3,5,7-8,10-13H2/t16-,18-/m1/s1
• InChIKey: IAUWEXYXPCVENI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-(5-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.955534
• LogD (pH = 7.4): -0.2991524
• Log P: 1.2888535
• 摩尔折射率: 104.8428 cm^3
• 极化性: 41.297127 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5