2-(5-{1-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 417414
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C21H31N3O4/c1-19(2)20(3)6-7-21(19,12-16(20)25)18(28)24-8-4-13(5-9-24)15-10-14(22-23-15)11-17(26)27/h10,13,16,25H,4-9,11-12H2,1-3H3,(H,22,23)(H,26,27)/t16-,20+,21-/m0/s1
• InChIKey: RHXKPJBJSFRUKU-DQLDELGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0608487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10642705
• LogD (pH = 7.4): -1.5635909
• Log P: 1.5626264
• 摩尔折射率: 104.4853 cm^3
• 极化性: 40.482426 Å^3
• 极化表面积: 106.52 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: 3
• Log P: 1.32
• LOG S: -3.17
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4