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

• ChemBase编号: 639892
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H26N2O3/c22-13-19-7-2-8-20-17(19)6-9-21(12-19)18(23)15-4-5-16-14(11-15)3-1-10-24-16/h4-5,11,17,20,22H,1-3,6-10,12-13H2/t17-,19-/m1/s1
• InChIKey: KMXNMANHTBBBIF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(3,4-dihydro-2H-chromen-6-ylcarbonyl)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): -2.2982616
• LogD (pH = 7.4): -1.401886
• Log P: 0.9037221
• 摩尔折射率: 92.8634 cm^3
• 极化性: 35.821358 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2