(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 412767
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(F)cc2)CCC1=O)CC1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1
• InChI: InChI=1S/C21H30FN3O/c22-19-4-1-16(2-5-19)13-24-12-9-20-18(15-24)3-6-21(26)25(20)14-17-7-10-23-11-8-17/h1-2,4-5,17-18,20,23H,3,6-15H2/t18-,20+/m0/s1
• InChIKey: SYGATBZQFZKTHL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-fluorobenzyl)-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3301644
• LogD (pH = 7.4): -1.8980262
• Log P: 1.6869688
• 摩尔折射率: 102.1539 cm^3
• 极化性: 39.67381 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4