1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 610021
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CSCc2c(C)cccc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CSCc1ccccc1C
• InChI: InChI=1S/C18H26N2O2S/c1-14-4-2-3-5-15(14)12-23-13-17(21)20-9-7-18(22)6-8-19-10-16(18)11-20/h2-5,16,19,22H,6-13H2,1H3/t16-,18-/m0/s1
• InChIKey: XEGWJIPYHSQWJL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethanone
• 别名: (4aS*,8aS*)-2-{[(2-methylbenzyl)thio]acetyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2633047
• LogD (pH = 7.4): -1.25646
• Log P: 0.92444074
• 摩尔折射率: 95.3692 cm^3
• 极化性: 37.309612 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4