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

• ChemBase编号: 557667
• 分子式: C17H29N5O4
• 平均质量: 367.44326
• 单一同位素质量: 367.22195443
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(no1)CCOC)O
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C17H29N5O4/c1-20(2)16(23)22-8-6-17(24)5-7-21(10-13(17)11-22)12-15-18-14(19-26-15)4-9-25-3/h13,24H,4-12H2,1-3H3/t13-,17-/m1/s1
• InChIKey: DWUVBUGPFKEFQV-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2920387
• LogD (pH = 7.4): -1.1975217
• Log P: -1.1288781
• 摩尔折射率: 97.2837 cm^3
• 极化性: 36.81104 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5