(1S,5R)-1,3,3-trimethyl-6-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 526991
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H32N6O/c1-18(2)10-15-11-19(3,13-18)14-25(15)17(26)16-12-24(22-21-16)9-8-23-6-4-20-5-7-23/h12,15,20H,4-11,13-14H2,1-3H3/t15-,19-/m1/s1
• InChIKey: MIWWGGVCNGQKTK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7485809
• LogD (pH = 7.4): -0.42617556
• Log P: 1.3979979
• 摩尔折射率: 113.1677 cm^3
• 极化性: 39.361748 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4