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

• ChemBase编号: 546386
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1nccn1C
• InChI: InChI=1S/C17H30N4O/c1-19-9-6-18-17(19)13-21-11-15(16(12-21)14-22)10-20-7-4-2-3-5-8-20/h6,9,15-16,22H,2-5,7-8,10-14H2,1H3/t15-,16-/m1/s1
• InChIKey: KXKTVMZGPHACCX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.2
• 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: 0.9

JChem

• 摩尔折射率: 90.393 cm^3
• 极化性: 35.056355 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): -3.8141782
• LogD (pH = 7.4): -2.478032
• Log P: 0.44219574