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

• ChemBase编号: 863885
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H30N4O2/c1-12-4-20(5-13(2)23-12)6-15-7-21(8-16(15)10-22)9-17-14(3)18-11-19-17/h11-13,15-16,22H,4-10H2,1-3H3,(H,18,19)/t12-,13+,15-,16-/m1/s1
• InChIKey: JKZLUVJEBHNZPA-OCVGTWLNSA-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-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.037224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8190136
• LogD (pH = 7.4): -2.0133832
• Log P: -0.48356068
• 摩尔折射率: 91.8074 cm^3
• 极化性: 35.75486 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -0.01
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5