(1R,3S,4S)-3-hydroxy-N,4,7,7-tetramethyl-N-[3-(1H-pyrazol-1-yl)propyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 730635
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: CN(C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)CCCn1cccn1
• InChI: InChI=1S/C18H29N3O2/c1-16(2)17(3)7-8-18(16,13-14(17)22)15(23)20(4)10-6-12-21-11-5-9-19-21/h5,9,11,14,22H,6-8,10,12-13H2,1-4H3/t14-,17+,18-/m0/s1
• InChIKey: ZYAGPEHTGJZRKU-QGTPRVQTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4S)-3-hydroxy-N,4,7,7-tetramethyl-N-[3-(1H-pyrazol-1-yl)propyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1R,3S,4S)-3-hydroxy-N,4,7,7-tetramethyl-N-[3-(pyrazol-1-yl)propyl]bicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1R*,3S*,4S*)-3-hydroxy-N,4,7,7-tetramethyl-N-[3-(1H-pyrazol-1-yl)propyl]bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.655779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4109906
• LogD (pH = 7.4): 1.4111458
• Log P: 1.4111478
• 摩尔折射率: 100.98 cm^3
• 极化性: 35.133327 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5