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

• ChemBase编号: 506074
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c25-19-2-1-16-13-23(12-15-3-7-20-8-4-15)9-6-18(16)24(19)10-5-17-11-21-14-22-17/h3-4,7-8,11,14,16,18H,1-2,5-6,9-10,12-13H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: AZLNSBGNNZSNBS-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.101828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.560945
• LogD (pH = 7.4): -1.0800276
• Log P: 0.14672318
• 摩尔折射率: 96.5508 cm^3
• 极化性: 37.367775 Å^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.83