(4aR,8aR)-1-(adamantane-1-carbonyl)-6-phenylmethanesulfonyl-decahydro-1,6-naphthyridine

• ChemBase编号: 689043
• 分子式: C26H36N2O3S
• 平均质量: 456.64064
• 单一同位素质量: 456.24466402
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](N(C(=O)C34CC5CC(C3)CC(C4)C5)CCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCC[C@H]2[C@H]1CCN(C2)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C26H36N2O3S/c29-25(26-14-20-11-21(15-26)13-22(12-20)16-26)28-9-4-7-23-17-27(10-8-24(23)28)32(30,31)18-19-5-2-1-3-6-19/h1-3,5-6,20-24H,4,7-18H2/t20?,21?,22?,23-,24-,26?/m1/s1
• InChIKey: VWXYPDQDERKQSG-MTZQSTADSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-(adamantane-1-carbonyl)-6-phenylmethanesulfonyl-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-(adamantane-1-carbonyl)-6-phenylmethanesulfonyl-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-(1-adamantylcarbonyl)-6-(benzylsulfonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.095643
• LogD (pH = 7.4): 3.095943
• Log P: 3.0959468
• 摩尔折射率: 125.3494 cm^3
• 极化性: 50.032932 Å^3

Provided by Chembridge

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.93