(4aR,8aR)-2-[(5-chlorothiophen-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 788930
• 分子式: C18H26ClN3O2S
• 平均质量: 383.93594
• 单一同位素质量: 383.14342577
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc(cc1)Cl)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(s1)Cl)O
• InChI: InChI=1S/C18H26ClN3O2S/c19-16-4-3-15(25-16)13-20-9-5-18(24)6-10-22(12-14(18)11-20)17(23)21-7-1-2-8-21/h3-4,14,24H,1-2,5-13H2/t14-,18-/m1/s1
• InChIKey: YHLHSYLWSAKFLJ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(5-chlorothiophen-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(5-chlorothiophen-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-chloro-2-thienyl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.388441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5979918
• LogD (pH = 7.4): 1.0756919
• Log P: 1.4867967
• 摩尔折射率: 99.959 cm^3
• 极化性: 39.04225 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2