(1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 692430
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(Cc3cnccc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c1-23(11-17-6-3-9-22-10-17)15-20(26)24-13-18-7-8-19(14-24)25(21(18)27)12-16-4-2-5-16/h3,6,9-10,16,18-19H,2,4-5,7-8,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: PWCAJRLGVGPIMH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45928186
• LogD (pH = 7.4): 0.7131811
• Log P: 0.7981787
• 摩尔折射率: 104.2317 cm^3
• 极化性: 40.650692 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6