[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 795512
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H30N4O2/c1-20(2)18-4-3-15(9-19-18)10-22-12-16(17(13-22)14-23)11-21-5-7-24-8-6-21/h3-4,9,16-17,23H,5-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GSVBMSZRMMXXSR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6527178
• LogD (pH = 7.4): -1.3440847
• Log P: 0.23521696
• 摩尔折射率: 98.1312 cm^3
• 极化性: 37.412357 Å^3
• 极化表面积: 52.07 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: -0.49
• LOG S: -0.21
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6