(4aR,8aR)-7-[(5-acetylthiophen-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 632005
• 分子式: C17H27N3O4S2
• 平均质量: 401.54398
• 单一同位素质量: 401.14429836
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(sc1)C(=O)C)O)N(C)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C17H27N3O4S2/c1-13(21)16-8-14(12-25-16)9-19-6-4-17(22)5-7-20(11-15(17)10-19)26(23,24)18(2)3/h8,12,15,22H,4-7,9-11H2,1-3H3/t15-,17-/m1/s1
• InChIKey: CAEAKDGTHZRXSF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(5-acetylthiophen-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[(5-acetylthiophen-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-[(5-acetyl-3-thienyl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.272554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8988953
• LogD (pH = 7.4): -0.8240134
• Log P: -0.7588639
• 摩尔折射率: 102.5551 cm^3
• 极化性: 40.58561 Å^3
• 极化表面积: 81.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.19
• 极化表面积: 81.16 Å^2