(4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 729046
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H25N3O3/c1-15(2)9-19(8-7-16(15,21)10-22-3)14(20)13-11-5-4-6-12(11)17-18-13/h21H,4-10H2,1-3H3,(H,17,18)/t16-/m1/s1
• InChIKey: HRZFKXYOPAGWNN-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.400662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8995757
• LogD (pH = 7.4): 0.8995792
• Log P: 0.8995797
• 摩尔折射率: 84.5746 cm^3
• 极化性: 31.819662 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.03
• LOG S: -2.78
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3