(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(1H-pyrrol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 526746
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3cccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)Cn1cccc1
• InChI: InChI=1S/C19H25N5O2/c25-18-4-3-15-12-23(19(26)13-22-7-1-2-8-22)9-6-17(15)24(18)10-5-16-11-20-14-21-16/h1-2,7-8,11,14-15,17H,3-6,9-10,12-13H2,(H,20,21)/t15-,17+/m0/s1
• InChIKey: FQITUTRQKPMUNV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(1H-pyrrol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(pyrrol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-pyrrol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94406724
• LogD (pH = 7.4): -0.20705357
• Log P: -0.15504816
• 摩尔折射率: 97.5207 cm^3
• 极化性: 37.51998 Å^3
• 极化表面积: 74.23 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.26
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5