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

• ChemBase编号: 818531
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O2/c1-15-9-19-22(10-15)8-5-18(24)21-12-16(17(13-21)14-23)11-20-6-3-2-4-7-20/h9-10,16-17,23H,2-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: IDIOHFNTVKDPTI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1583912
• LogD (pH = 7.4): -1.7443693
• Log P: 0.17454483
• 摩尔折射率: 106.415 cm^3
• 极化性: 36.585026 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.67
• LOG S: -2.21
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6