(1S,5R)-6-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 374443
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H28N4O3/c26-21(20-4-3-19(28-20)14-23-8-7-22-15-23)25-12-16-1-2-18(25)13-24(11-16)17-5-9-27-10-6-17/h3-4,7-8,15-18H,1-2,5-6,9-14H2/t16-,18+/m0/s1
• InChIKey: JOIAGTWJLATWBT-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2861793
• LogD (pH = 7.4): -1.2475965
• Log P: 0.459557
• 摩尔折射率: 106.0093 cm^3
• 极化性: 40.361877 Å^3
• 极化表面积: 63.74 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.89
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4