[(2S,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 845533
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cccnc1N(C1CCCCC1)C)N(C)C
• InChI: InChI=1S/C20H32N4O2/c1-22(2)16-12-17(14-25)24(13-16)20(26)18-10-7-11-21-19(18)23(3)15-8-5-4-6-9-15/h7,10-11,15-17,25H,4-6,8-9,12-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: IJGUJYHZSJZQDN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.09099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.125397
• LogD (pH = 7.4): 0.76633286
• Log P: 1.8918492
• 摩尔折射率: 105.0774 cm^3
• 极化性: 39.87531 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5