(4aR,8aS)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 746661
• 分子式: C20H30ClN3O4S
• 平均质量: 443.9879
• 单一同位素质量: 443.16455514
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C(Oc3c(cc(cc3)Cl)C)C)CCC2)CC1)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-14-12-17(21)7-8-19(14)28-15(2)20(25)24-10-5-6-16-13-23(11-9-18(16)24)29(26,27)22(3)4/h7-8,12,15-16,18H,5-6,9-11,13H2,1-4H3/t15?,16-,18+/m1/s1
• InChIKey: IEIRXLGEODXSCP-IDCZIQLBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• 摩尔折射率: 113.7385 cm^3
• 极化性: 45.219524 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.256525
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8105927
• LogD (pH = 7.4): 1.810594
• Log P: 1.8105941

Provided by Chembridge

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.61