(4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 783993
• 分子式: C18H33N5O3S
• 平均质量: 399.55132
• 单一同位素质量: 399.23041094
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C)O)C
• InChI: InChI=1S/C18H33N5O3S/c1-17(2,3)16-10-15(19-20-16)13-22-8-6-18(24)7-9-23(12-14(18)11-22)27(25,26)21(4)5/h10,14,24H,6-9,11-13H2,1-5H3,(H,19,20)/t14-,18-/m1/s1
• InChIKey: SCTCAYLAHLQCJY-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7883625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4029471
• LogD (pH = 7.4): -0.42824578
• Log P: -0.37867954
• 摩尔折射率: 106.971 cm^3
• 极化性: 42.233856 Å^3
• 极化表面积: 92.77 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: 2
• Log P: -0.7
• LOG S: -1.82
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 3