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

• ChemBase编号: 666213
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(20-7-6-19(27-20)14-23-9-8-22-15-23)25-12-17-4-5-18(13-25)24(11-17)10-16-2-1-3-16/h6-9,15-18H,1-5,10-14H2/t17-,18-/m1/s1
• InChIKey: NLWWEEAERQWMME-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9778429
• LogD (pH = 7.4): 0.101403214
• Log P: 1.7235168
• 摩尔折射率: 104.0768 cm^3
• 极化性: 39.649986 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.82
• LOG S: -3.44
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5