(1R,5R)-6-(cyclopropylmethyl)-3-[3-(1H-imidazol-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 732593
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H26N4O/c26-21(18-3-1-2-17(10-18)20-22-8-9-23-20)25-13-16-6-7-19(14-25)24(12-16)11-15-4-5-15/h1-3,8-10,15-16,19H,4-7,11-14H2,(H,22,23)/t16-,19-/m1/s1
• InChIKey: IHVDGKPZOBWDMM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[3-(1H-imidazol-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[3-(1H-imidazol-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(1H-imidazol-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.624223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.468767
• LogD (pH = 7.4): 0.73252946
• Log P: 2.3753214
• 摩尔折射率: 112.7997 cm^3
• 极化性: 39.841206 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4