3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 560038
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(cc1)F)N
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H22FN3O4S/c17-13-3-2-11(25(18,23)24)8-12(13)15(22)20-7-4-14-16(9-20,10-21)5-1-6-19-14/h2-3,8,14,19,21H,1,4-7,9-10H2,(H2,18,23,24)/t14-,16-/m1/s1
• InChIKey: JBFCBJYGVZENCK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 4-fluoro-3-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.339994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.871311
• LogD (pH = 7.4): -2.9345803
• Log P: -1.2900227
• 摩尔折射率: 90.8639 cm^3
• 极化性: 35.505917 Å^3
• 极化表面积: 112.73 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: 5
• 质子供体: 3
• Log P: -1.4
• LOG S: -2.02
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 3