(1R,2R,6S,7S)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 536935
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H25N3O3/c24-19(13-3-7-21-8-4-13)22-9-5-14(6-10-22)20(25)23-11-15-16(12-23)18-2-1-17(15)26-18/h3-4,7-8,14-18H,1-2,5-6,9-12H2/t15-,16+,17+,18-
• InChIKey: OFVHIHQISGLYAK-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1-isonicotinoyl-4-piperidinyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20325266
• LogD (pH = 7.4): -0.20041582
• Log P: -0.2003795
• 摩尔折射率: 96.2857 cm^3
• 极化性: 37.061146 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.35
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2