{5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol

• ChemBase编号: 465749
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2oc(cc2)CO)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-14-20-7-8-21(27-20)22(26)24-12-15-5-6-18(24)13-23(11-15)19-9-16-3-1-2-4-17(16)10-19/h1-4,7-8,15,18-19,25H,5-6,9-14H2/t15-,18+/m0/s1
• InChIKey: GDHQKKFPTFRKQV-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol
• 别名: (5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1077048
• LogD (pH = 7.4): 0.54703087
• Log P: 2.0141318
• 摩尔折射率: 104.233 cm^3
• 极化性: 39.684937 Å^3
• 极化表面积: 56.92 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: 2.2
• LOG S: -3.75
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3