[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 679594
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H32N4O/c1-23-20-9-5-4-8-19(20)22-21(23)15-25-13-17(18(14-25)16-26)12-24-10-6-2-3-7-11-24/h4-5,8-9,17-18,26H,2-3,6-7,10-16H2,1H3/t17-,18-/m1/s1
• InChIKey: JXUCUGNDXJIDMJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• LOG S: -3.37
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.02

JChem

• 摩尔折射率: 106.3487 cm^3
• 极化性: 42.594402 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5935783
• LogD (pH = 7.4): -1.0796285
• Log P: 1.846924