(4aR,8aR)-2-methanesulfonyl-7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 679905
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)C/C(=C/c1ccccc1)/C)O)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H28N2O3S/c1-16(12-17-6-4-3-5-7-17)13-20-10-8-19(22)9-11-21(25(2,23)24)15-18(19)14-20/h3-7,12,18,22H,8-11,13-15H2,1-2H3/b16-12+/t18-,19-/m1/s1
• InChIKey: KVMCFZLSUKTOQB-ZTNVVHBJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.7527642
• LogD (pH = 7.4): -1.4888513E-4
• Log P: 0.6325864
• 摩尔折射率: 101.2949 cm^3
• 极化性: 40.09766 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.385326
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.05
• LOG S: -2.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4