(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-1-(2,3,4-trifluorobenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 536758
• 分子式: C24H25F3N2O
• 平均质量: 414.4633096
• 单一同位素质量: 414.19189809
• SMILES: C(=O)(c1c(c(c(cc1)F)F)F)N1[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1F)F)F)N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H25F3N2O/c25-20-11-10-19(22(26)23(20)27)24(30)29-14-5-9-18-16-28(15-12-21(18)29)13-4-8-17-6-2-1-3-7-17/h1-4,6-8,10-11,18,21H,5,9,12-16H2/b8-4+/t18-,21-/m1/s1
• InChIKey: HDPSQCRMPKUDDS-UUQNJRSWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-1-(2,3,4-trifluorobenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-1-(2,3,4-trifluorobenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-6-[(2E)-3-phenyl-2-propen-1-yl]-1-(2,3,4-trifluorobenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6039838
• LogD (pH = 7.4): 3.348095
• Log P: 4.510898
• 摩尔折射率: 113.2471 cm^3
• 极化性: 41.911892 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4