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

• ChemBase编号: 397585
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1noc(n1)C1CCCC1)O)N(C)C
• InChI: InChI=1S/C19H31N5O3/c1-22(2)18(25)24-10-8-19(26)7-9-23(11-15(19)12-24)13-16-20-17(27-21-16)14-5-3-4-6-14/h14-15,26H,3-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: JNMVIXQSNLXRFD-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06502467
• LogD (pH = 7.4): 0.4526884
• Log P: 0.46558684
• 摩尔折射率: 102.7321 cm^3
• 极化性: 39.02558 Å^3
• 极化表面积: 85.94 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: 0.9
• LOG S: -2.72
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3