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

• ChemBase编号: 736085
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-16-17(2)22-25(18(16)3)11-8-21(27)24-13-19(20(14-24)15-26)12-23-9-6-4-5-7-10-23/h19-20,26H,4-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: QQYMNXQCNVPISR-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4897091
• LogD (pH = 7.4): -1.4167778
• Log P: 0.950045
• 摩尔折射率: 120.7572 cm^3
• 极化性: 41.945805 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: 2.15
• LOG S: -3.78
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6