N-{3-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 723733
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCNS(=O)(=O)C)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H26N4O4S/c1-23(21,22)16-7-4-13(19)17-8-5-12-11(10-17)2-3-14(20)18(12)9-6-15/h11-12,16H,2-10,15H2,1H3/t11-,12+/m0/s1
• InChIKey: XRKCWJDXMLUITR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(4aS*,8aR*)-1-(2-aminoethyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.221767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.167988
• LogD (pH = 7.4): -4.967734
• Log P: -3.2278864
• 摩尔折射率: 85.6754 cm^3
• 极化性: 34.420647 Å^3
• 极化表面积: 112.81 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: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.66
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5