(4aR,8aR)-1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-6-(propane-2-sulfonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 828387
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](N(C(=O)[C@H]3[C@H]4C=C[C@@H](C3)C4)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)S(=O)(=O)C(C)C)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H30N2O3S/c1-13(2)25(23,24)20-9-7-18-16(12-20)4-3-8-21(18)19(22)17-11-14-5-6-15(17)10-14/h5-6,13-18H,3-4,7-12H2,1-2H3/t14-,15+,16-,17-,18-/m1/s1
• InChIKey: JWLKTAKEVFXADL-CWQOZTLDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-6-(propane-2-sulfonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-6-(propane-2-sulfonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-6-(isopropylsulfonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.111233
• LogD (pH = 7.4): 1.1112478
• Log P: 1.111248
• 摩尔折射率: 99.2962 cm^3
• 极化性: 39.104 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.44
• LOG S: -3.19
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1