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

• ChemBase编号: 703281
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C21H32N4O2/c1-16(2)25-20-6-4-3-5-19(20)22-21(25)14-24-12-17(18(13-24)15-26)11-23-7-9-27-10-8-23/h3-6,16-18,26H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DAWQVQRCBSHZTD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-4-(morpholin-4-ylmethyl)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): -2.3113267
• LogD (pH = 7.4): 0.069938906
• Log P: 1.1068717
• 摩尔折射率: 107.8476 cm^3
• 极化性: 43.262264 Å^3
• 极化表面积: 53.76 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: 1.68
• LOG S: -2.34
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6