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

• ChemBase编号: 427225
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H32N4O3/c1-14-18(15(2)21(3)20-14)4-5-19(25)23-11-16(17(12-23)13-24)10-22-6-8-26-9-7-22/h16-17,24H,4-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VRZUUBJXEPBEMU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3651872
• LogD (pH = 7.4): -0.9030846
• Log P: -0.7094907
• 摩尔折射率: 113.1721 cm^3
• 极化性: 38.972023 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.64
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6