3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 505640
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C19H32N4O2/c1-14-18(15(2)21-20-14)6-7-19(25)23-11-16(17(12-23)13-24)10-22-8-4-3-5-9-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: XKACBAKVVOIZGW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.990686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1005402
• LogD (pH = 7.4): -1.683256
• Log P: 0.23569977
• 摩尔折射率: 101.0236 cm^3
• 极化性: 38.342155 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.76
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6