1-{2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 610509
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: n1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H23N5O4/c17-6-8-20-12-5-7-19(9-11(12)1-3-14(20)23)16(25)10-21-15(24)4-2-13(22)18-21/h2,4,11-12H,1,3,5-10,17H2,(H,18,22)/t11-,12+/m0/s1
• InChIKey: RVHJSHULRQKYJR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(4aS*,8aR*)-1-(2-aminoethyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.454151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0832233
• LogD (pH = 7.4): -4.881341
• Log P: -3.3174162
• 摩尔折射率: 89.5605 cm^3
• 极化性: 34.25222 Å^3
• 极化表面积: 116.05 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: 5
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.38
• 极化表面积: 121.5 Å^2
• 可自由旋转的化学键: 4