(1R,2R,6S,7S)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 548688
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)c2oc(cc2)C(N2CCCCC2)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H30N2O2/c1-14(22-9-3-2-4-10-22)19-7-8-20(25-19)21(24)23-12-17-15-5-6-16(11-15)18(17)13-23/h7-8,14-18H,2-6,9-13H2,1H3/t14?,15-,16+,17-,18+
• InChIKey: STHZSMHRBTYMBI-HMFIYZBKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[5-(1-piperidin-1-ylethyl)-2-furoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.18880618
• LogD (pH = 7.4): 1.9561875
• Log P: 2.686722
• 摩尔折射率: 98.8797 cm^3
• 极化性: 38.10394 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.37
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3