1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 539547
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O/c1-12-15(13(2)21-20-12)8-9-18(23)22-10-16(17(19)11-22)14-6-4-3-5-7-14/h3-7,16-17H,8-11,19H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: CJEUZDGFQHFXLM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8098223
• LogD (pH = 7.4): -0.4853958
• Log P: 1.0954334
• 摩尔折射率: 92.0386 cm^3
• 极化性: 35.14906 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.18
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4