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

• ChemBase编号: 770548
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H34N4O2/c1-4-6-23-7-5-20-19(23)13-22-11-17(18(12-22)14-24)10-21-8-15(2)25-16(3)9-21/h5,7,15-18,24H,4,6,8-14H2,1-3H3/t15-,16+,17-,18-/m1/s1
• InChIKey: CXEJJLLPWROXAA-XMTFNYHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8879693
• LogD (pH = 7.4): -0.48622063
• Log P: 0.6412409
• 摩尔折射率: 100.8347 cm^3
• 极化性: 39.431484 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.37
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7