(4aR,8aR)-4a-hydroxy-7-[(4-methoxypyridin-2-yl)methyl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 485985
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nccc(c1)OC)O)N(C)C
• Canonical SMILES: COc1ccnc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C17H28N4O4S/c1-19(2)26(23,24)21-9-6-17(22)5-8-20(11-14(17)12-21)13-15-10-16(25-3)4-7-18-15/h4,7,10,14,22H,5-6,8-9,11-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: CVMQQMSKKUJHBU-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385189
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5065286
• LogD (pH = 7.4): -1.5694562
• Log P: -1.5232646
• 摩尔折射率: 99.0465 cm^3
• 极化性: 39.770775 Å^3
• 极化表面积: 86.21 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: 1
• Log P: -1.7
• LOG S: -0.85
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 3