(4aS,8aR)-1-(2-aminoethyl)-N-[(3-fluorophenyl)methyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 787940
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3cc(F)ccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN4O2/c19-15-3-1-2-13(10-15)11-21-18(25)22-8-6-16-14(12-22)4-5-17(24)23(16)9-7-20/h1-3,10,14,16H,4-9,11-12,20H2,(H,21,25)/t14-,16+/m0/s1
• InChIKey: SQXIBBXYWGUODC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-N-[(3-fluorophenyl)methyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-N-[(3-fluorophenyl)methyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-N-(3-fluorobenzyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.525399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.037546
• LogD (pH = 7.4): -1.8376117
• Log P: -0.097349115
• 摩尔折射率: 92.9739 cm^3
• 极化性: 35.743355 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.44
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4