2-[(4aS,8aR)-4a-(hydroxymethyl)-6-[(3-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-1-yl]acetamide

• ChemBase编号: 775247
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: [C@@]12([C@H](N(CC(=O)N)CCC2)CCN(C1)Cc1c(ccs1)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1sccc1C)CC(=O)N
• InChI: InChI=1S/C17H27N3O2S/c1-13-4-8-23-14(13)9-19-7-3-15-17(11-19,12-21)5-2-6-20(15)10-16(18)22/h4,8,15,21H,2-3,5-7,9-12H2,1H3,(H2,18,22)/t15-,17-/m1/s1
• InChIKey: PUSXVOSTQIVBAX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-6-[(3-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-1-yl]acetamide
• IUPAC传统名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-6-[(3-methylthiophen-2-yl)methyl]-hexahydro-2H-1,6-naphthyridin-1-yl]acetamide
• 别名: 2-[(4aS*,8aR*)-4a-(hydroxymethyl)-6-[(3-methyl-2-thienyl)methyl]octahydro-1,6-naphthyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.996815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9857326
• LogD (pH = 7.4): -0.34072006
• Log P: 0.70073193
• 摩尔折射率: 93.2931 cm^3
• 极化性: 36.268047 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.28
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5