6-methyl-5-{5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 788835
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(on1)[C@H]1N(CCC1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CN1CCC[C@H]1c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H21N5O/c1-10-14(12-5-6-17-8-11(12)9-18-10)15-19-16(22-20-15)13-4-3-7-21(13)2/h9,13,17H,3-8H2,1-2H3/t13-/m0/s1
• InChIKey: AVXJNUVYLYHELF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[(2R)-1-methyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8720036
• LogD (pH = 7.4): -0.6346927
• Log P: 1.320001
• 摩尔折射率: 96.2334 cm^3
• 极化性: 32.828114 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -0.44
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 2