(4aR,8aS)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 726115
• 分子式: C19H28ClN3O4S
• 平均质量: 429.96132
• 单一同位素质量: 429.14890507
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C(Oc3cc(Cl)ccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H28ClN3O4S/c1-14(27-17-8-4-7-16(20)12-17)19(24)23-10-5-6-15-13-22(11-9-18(15)23)28(25,26)21(2)3/h4,7-8,12,14-15,18H,5-6,9-11,13H2,1-3H3/t14?,15-,18+/m1/s1
• InChIKey: YLZRLMQMCTYGEF-MLMRRJNNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 17.256966
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2971714
• LogD (pH = 7.4): 1.2971727
• Log P: 1.2971727
• 摩尔折射率: 108.6973 cm^3
• 极化性: 43.469322 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3