[(4aS,8aR)-1-(cyclopentylmethyl)-6-(pyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 515782
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@]12([C@H](N(CC3CCCC3)CCC2)CCN(C(=O)c2nccnc2)C1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)c1cnccn1)CC1CCCC1
• InChI: InChI=1S/C20H30N4O2/c25-15-20-7-3-10-23(13-16-4-1-2-5-16)18(20)6-11-24(14-20)19(26)17-12-21-8-9-22-17/h8-9,12,16,18,25H,1-7,10-11,13-15H2/t18-,20-/m1/s1
• InChIKey: VIMZYPQDTQOYBH-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(cyclopentylmethyl)-6-(pyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(cyclopentylmethyl)-6-(pyrazine-2-carbonyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-(cyclopentylmethyl)-6-(2-pyrazinylcarbonyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8606565
• LogD (pH = 7.4): -1.8127447
• Log P: 0.5802042
• 摩尔折射率: 100.2425 cm^3
• 极化性: 38.966686 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: 1.05
• LOG S: -2.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4