[(3R,4R)-4-(azepan-1-ylmethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 722809
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1ccc(nn1)C
• InChI: InChI=1S/C17H28N4O/c1-14-6-7-17(19-18-14)21-11-15(16(12-21)13-22)10-20-8-4-2-3-5-9-20/h6-7,15-16,22H,2-5,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: KDRKNNQPTLCTMC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5021763
• LogD (pH = 7.4): -1.4188477
• Log P: 0.9588557
• 摩尔折射率: 91.7118 cm^3
• 极化性: 34.23349 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4