(4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 470297
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)C/C=C/c1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)19(25)24-13-10-20(26)9-12-23(14-17(20)15-24)11-3-4-16-5-7-18(21)8-6-16/h3-8,17,26H,9-15H2,1-2H3/b4-3+/t17-,20-/m1/s1
• InChIKey: BOFXAUZPXYMLQR-OQRUQETBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3364558
• LogD (pH = 7.4): 0.42986542
• Log P: 1.1506948
• 摩尔折射率: 102.0984 cm^3
• 极化性: 38.636337 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.43
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3