5-{5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 534251
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(on1)CN1[C@H]2C[C@H](C1)CC2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CN1C[C@H]3C[C@H]1CC3)CCNC2
• InChI: InChI=1S/C18H23N5O/c1-11-17(15-4-5-19-7-13(15)8-20-11)18-21-16(24-22-18)10-23-9-12-2-3-14(23)6-12/h8,12,14,19H,2-7,9-10H2,1H3/t12-,14-/m1/s1
• InChIKey: BMZKUVFPSZSBML-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8650436
• LogD (pH = 7.4): -0.5644156
• Log P: 1.53922
• 摩尔折射率: 103.4993 cm^3
• 极化性: 35.7828 Å^3
• 极化表面积: 67.08 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: 0.62
• LOG S: -1.1
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3