[(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 595531
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-8-20-17(9-19-14)18(24)22-11-15(16(12-22)13-23)10-21-6-4-2-3-5-7-21/h8-9,15-16,23H,2-7,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VAKKHZPIAZTSRL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.720658
• LogD (pH = 7.4): -2.57774
• Log P: -0.29770544
• 摩尔折射率: 93.4493 cm^3
• 极化性: 35.938457 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4