1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 817336
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1cc(CSCC(=O)N2CC[C@@]3([C@H](C2)CNCC3)O)cc(c1)C
• InChI: InChI=1S/C19H28N2O2S/c1-14-7-15(2)9-16(8-14)12-24-13-18(22)21-6-4-19(23)3-5-20-10-17(19)11-21/h7-9,17,20,23H,3-6,10-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: KFHMJVYUAPCXRS-HKUYNNGSSA-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-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: (4aS*,8aS*)-2-{[(3,5-dimethylbenzyl)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): -1.7498834
• LogD (pH = 7.4): -0.7430386
• Log P: 1.4378622
• 摩尔折射率: 100.4104 cm^3
• 极化性: 39.07393 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: 2.59
• LOG S: -3.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4