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

• ChemBase编号: 481936
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc2c(n1C)cccc2)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)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H32N4O2/c1-15-8-24(9-16(2)27-15)10-17-11-25(12-18(17)14-26)13-21-22-19-6-4-5-7-20(19)23(21)3/h4-7,15-18,26H,8-14H2,1-3H3/t15-,16+,17-,18-/m1/s1
• InChIKey: BKQQNYIPDWPUGW-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-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-methyl-1H-benzimidazol-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): -2.5604775
• LogD (pH = 7.4): -0.049441557
• Log P: 1.1666387
• 摩尔折射率: 107.5178 cm^3
• 极化性: 43.26252 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 1.78
• LOG S: -2.43
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5