[(3R,4R)-4-(azepan-1-ylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 493916
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nccnc1N(C)C
• InChI: InChI=1S/C18H31N5O/c1-21(2)17-18(20-8-7-19-17)23-12-15(16(13-23)14-24)11-22-9-5-3-4-6-10-22/h7-8,15-16,24H,3-6,9-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JFXPAUVDSSRLSA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(dimethylamino)-2-pyrazinyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1394765
• LogD (pH = 7.4): -1.0369
• Log P: 1.2920845
• 摩尔折射率: 99.8422 cm^3
• 极化性: 37.285316 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.21
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5