(4aS,8aR)-6-[(3-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 622480
• 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)Cc2cc(F)ccc2)CCC1=O)CC1CCNCC1
• Canonical SMILES: Fc1cccc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1
• InChI: InChI=1S/C21H30FN3O/c22-19-3-1-2-17(12-19)13-24-11-8-20-18(15-24)4-5-21(26)25(20)14-16-6-9-23-10-7-16/h1-3,12,16,18,20,23H,4-11,13-15H2/t18-,20+/m0/s1
• InChIKey: NEMOGFOMUWIWJC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-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): -4.3156605
• LogD (pH = 7.4): -1.8817697
• Log P: 1.6869688
• 摩尔折射率: 102.1539 cm^3
• 极化性: 39.673794 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