[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 747807
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H32N4O3/c1-4-5-17-6-18(21-20-17)19(25)23-10-15(16(11-23)12-24)9-22-7-13(2)26-14(3)8-22/h6,13-16,24H,4-5,7-12H2,1-3H3,(H,20,21)/t13-,14+,15-,16-/m1/s1
• InChIKey: SOGKSTPTDICXIB-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-propyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 9.772826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8065648
• LogD (pH = 7.4): -0.08473479
• Log P: 0.4407935
• 摩尔折射率: 102.097 cm^3
• 极化性: 38.924377 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6