(4aR,8aS)-1-(2-cyclopentylacetyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 712980
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)CC3CCCC3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)CC1CCCC1
• InChI: InChI=1S/C17H31N3O3S/c1-18(2)24(22,23)19-11-9-16-15(13-19)8-5-10-20(16)17(21)12-14-6-3-4-7-14/h14-16H,3-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KFCQIKKDIOODDR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46499044
• LogD (pH = 7.4): 0.46499512
• Log P: 0.46499518
• 摩尔折射率: 94.6128 cm^3
• 极化性: 37.92714 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.2
• LOG S: -3.8
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2