(4aR,8aS)-1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 399542
• 分子式: C23H33N5O3S
• 平均质量: 459.60482
• 单一同位素质量: 459.23041094
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3c(n(nc3C)c3ccccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H33N5O3S/c1-17-21(18(2)28(24-17)20-10-6-5-7-11-20)15-23(29)27-13-8-9-19-16-26(14-12-22(19)27)32(30,31)25(3)4/h5-7,10-11,19,22H,8-9,12-16H2,1-4H3/t19-,22+/m1/s1
• InChIKey: AXTGEXYDPQZNTM-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85764617
• LogD (pH = 7.4): 0.85853857
• Log P: 0.85854995
• 摩尔折射率: 126.2613 cm^3
• 极化性: 49.619057 Å^3
• 极化表面积: 78.75 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: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -5.69
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3