(4aR,8aR)-2-methanesulfonyl-7-[(1-methyl-1H-indol-6-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 604001
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2n(ccc2cc1)C)O)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H27N3O3S/c1-20-8-5-16-4-3-15(11-18(16)20)12-21-9-6-19(23)7-10-22(26(2,24)25)14-17(19)13-21/h3-5,8,11,17,23H,6-7,9-10,12-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: YODDSMKBQMXWMF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[(1-methyl-1H-indol-6-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[(1-methylindol-6-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(1-methyl-1H-indol-6-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4541986
• LogD (pH = 7.4): -0.6824105
• Log P: 0.10174752
• 摩尔折射率: 102.6775 cm^3
• 极化性: 41.697006 Å^3
• 极化表面积: 65.78 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.88
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2