(3S,4S)-4-{ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 462212
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(CCn1nccc1)CC
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)C(=O)c1ccc(cc1)OC)CCn1cccn1
• InChI: InChI=1S/C19H26N4O3/c1-3-21(11-12-23-10-4-9-20-23)17-13-22(14-18(17)24)19(25)15-5-7-16(26-2)8-6-15/h4-10,17-18,24H,3,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: HLFISBQLUHQNTL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{ethyl[2-(pyrazol-1-yl)ethyl]amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.16508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6128334
• LogD (pH = 7.4): 0.16054025
• Log P: 0.97650754
• 摩尔折射率: 110.8168 cm^3
• 极化性: 38.162567 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -1.95
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5