(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 669482
• 分子式: C16H29N5O4S
• 平均质量: 387.49756
• 单一同位素质量: 387.19402543
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(nn1)C(C)C)O)N(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C16H29N5O4S/c1-12(2)15-18-17-14(25-15)11-20-7-5-16(22)6-8-21(10-13(16)9-20)26(23,24)19(3)4/h12-13,22H,5-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: VATNCABYISKBLW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385186
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5886965
• LogD (pH = 7.4): -1.8349187
• Log P: -1.8081998
• 摩尔折射率: 99.1571 cm^3
• 极化性: 38.76903 Å^3
• 极化表面积: 103.01 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: 1
• Log P: -1.34
• LOG S: -1.18
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3