(2E)-1-[(4aR,8aS)-6-acetyl-decahydro-1,6-naphthyridin-1-yl]-3-(3,4-difluorophenyl)prop-2-en-1-one

• ChemBase编号: 331314
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C)CC2)CCC1)C(=O)/C=C/c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-13(24)22-10-8-18-15(12-22)3-2-9-23(18)19(25)7-5-14-4-6-16(20)17(21)11-14/h4-7,11,15,18H,2-3,8-10,12H2,1H3/b7-5+/t15-,18+/m1/s1
• InChIKey: AGJIBOGWUMUUMV-USVNEQSZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aR,8aS)-6-acetyl-decahydro-1,6-naphthyridin-1-yl]-3-(3,4-difluorophenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(4aR,8aS)-6-acetyl-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-difluorophenyl)prop-2-en-1-one
• 别名: (4aR*,8aS*)-6-acetyl-1-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]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): 1.765958
• LogD (pH = 7.4): 1.7659594
• Log P: 1.7659595
• 摩尔折射率: 92.1164 cm^3
• 极化性: 34.441772 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2