(4aR,8aR)-7-(1H-1,3-benzodiazol-2-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 405713
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc2c([nH]1)cccc2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc2c([nH]1)cccc2)O)C
• InChI: InChI=1S/C18H27N5O3S/c1-21(2)27(25,26)23-10-8-18(24)7-9-22(11-14(18)12-23)13-17-19-15-5-3-4-6-16(15)20-17/h3-6,14,24H,7-13H2,1-2H3,(H,19,20)/t14-,18-/m1/s1
• InChIKey: AYTCBGHVAHNRKS-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(1H-1,3-benzodiazol-2-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(1H-1,3-benzodiazol-2-ylmethyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(1H-benzimidazol-2-ylmethyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.47989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9107474
• LogD (pH = 7.4): -0.9219916
• Log P: -0.8699682
• 摩尔折射率: 103.4999 cm^3
• 极化性: 42.42741 Å^3
• 极化表面积: 92.77 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.92
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 2