1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 581110
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@@H]2C[C@@H](C1)CC2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N6O/c28-21(26-13-16-7-8-19(26)12-16)6-3-10-27-20(22-23-24-27)15-25-11-9-17-4-1-2-5-18(17)14-25/h1-2,4-5,16,19H,3,6-15H2/t16-,19-/m0/s1
• InChIKey: DWUBJHLZRKUDKS-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 2-[(1-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.123113096
• LogD (pH = 7.4): 1.4473863
• Log P: 1.5772765
• 摩尔折射率: 121.0333 cm^3
• 极化性: 41.238495 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6