1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 794394
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C22H32N2O3/c1-15-5-6-16(23-14-15)22(27)9-11-24(12-10-22)18(26)21-8-7-20(4,17(25)13-21)19(21,2)3/h5-6,14,17,25,27H,7-13H2,1-4H3/t17-,20+,21-/m0/s1
• InChIKey: HMSPXTUKILYZBN-WMQCIHAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[(1R*,3S*,4S*)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.374265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6508732
• LogD (pH = 7.4): 1.7677739
• Log P: 1.7695079
• 摩尔折射率: 103.861 cm^3
• 极化性: 40.91889 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2