(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 761614
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)CO)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C18H25N3O3/c19-8-10-21-16-7-9-20(11-15(16)5-6-17(21)23)18(24)14-3-1-13(12-22)2-4-14/h1-4,15-16,22H,5-12,19H2/t15-,16+/m0/s1
• InChIKey: UXSGYSODKPPJRE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.891472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7080271
• LogD (pH = 7.4): -2.5080929
• Log P: -0.76783
• 摩尔折射率: 92.0579 cm^3
• 极化性: 35.321327 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4