1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 742982
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H25N3O2/c1-11-9-19(10-16(11,2)21)15(20)8-7-14-12-5-3-4-6-13(12)17-18-14/h11,21H,3-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
• InChIKey: BSHMXPUMAXLEDK-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.3373575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1082258
• LogD (pH = 7.4): 1.1084177
• Log P: 1.1084201
• 摩尔折射率: 82.273 cm^3
• 极化性: 31.300526 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3