[(3R,4R)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 519469
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H26N4O3/c1-13-2-3-17-16(8-13)18(21-20-17)19(25)23-10-14(15(11-23)12-24)9-22-4-6-26-7-5-22/h2-3,8,14-15,24H,4-7,9-12H2,1H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: YLAQBESMXIGIIT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.388951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2374493
• LogD (pH = 7.4): 0.16549227
• Log P: 0.32931724
• 摩尔折射率: 100.5594 cm^3
• 极化性: 39.045288 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.15
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4