(4aR,8aR)-7-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 835912
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1n(C3CC3)ccn1)C2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nccn1C1CC1)O)C
• InChI: InChI=1S/C17H29N5O3S/c1-19(2)26(24,25)21-9-6-17(23)5-8-20(11-14(17)12-21)13-16-18-7-10-22(16)15-3-4-15/h7,10,14-15,23H,3-6,8-9,11-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: ZSSHGDVWLJMPBK-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5823627
• LogD (pH = 7.4): -1.6425186
• Log P: -1.5854558
• 摩尔折射率: 99.6521 cm^3
• 极化性: 39.68677 Å^3
• 极化表面积: 81.91 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: 5
• 质子供体: 1
• Log P: -1.75
• LOG S: -0.8
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3