[(4aS,8aR)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 536315
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)cc2c(cc1OC)CCC2
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H28N2O3/c1-25-17-11-15-5-2-4-14(15)10-16(17)19(24)22-9-6-18-20(12-22,13-23)7-3-8-21-18/h10-11,18,21,23H,2-9,12-13H2,1H3/t18-,20-/m1/s1
• InChIKey: FWCUGWNJMISMQY-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7750332
• LogD (pH = 7.4): -0.87865764
• Log P: 1.4269505
• 摩尔折射率: 97.834 cm^3
• 极化性: 37.584755 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3