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

• ChemBase编号: 418375
• 分子式: C17H31N5O3S
• 平均质量: 385.52474
• 单一同位素质量: 385.21476088
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1n(ccn1)CCC)O)N(C)C
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C17H31N5O3S/c1-4-8-21-11-7-18-16(21)14-20-9-5-17(23)6-10-22(13-15(17)12-20)26(24,25)19(2)3/h7,11,15,23H,4-6,8-10,12-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: WQTDJYUPAHMWSN-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(1-propylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]octahydro-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): -2.1223776
• LogD (pH = 7.4): -1.2233816
• Log P: -1.17169
• 摩尔折射率: 101.7135 cm^3
• 极化性: 40.404964 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.41
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4