2-(3-{[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]methyl}phenoxy)acetamide

• ChemBase编号: 388310
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCC(=O)N)ccc2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-2-9-23-18-8-10-22(13-16(18)6-7-20(23)25)12-15-4-3-5-17(11-15)26-14-19(21)24/h3-5,11,16,18H,2,6-10,12-14H2,1H3,(H2,21,24)/t16-,18+/m0/s1
• InChIKey: ISDKONGSZNUEOS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1841812
• LogD (pH = 7.4): -0.47528753
• Log P: 0.8326077
• 摩尔折射率: 100.6057 cm^3
• 极化性: 39.27167 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7