[(3R,4R)-4-(azepan-1-ylmethyl)-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 419448
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(c2nc(c(nc2)C)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C18H30N4O/c1-14-15(2)20-18(9-19-14)22-11-16(17(12-22)13-23)10-21-7-5-3-4-6-8-21/h9,16-17,23H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: AGHOWSSNBOWIFZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(5,6-dimethyl-2-pyrazinyl)-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): -2.5852442
• LogD (pH = 7.4): -1.5158283
• Log P: 0.85232335
• 摩尔折射率: 94.2831 cm^3
• 极化性: 35.99098 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: 1.97
• LOG S: -2.2
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4