(1S,6R)-3-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 595008
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: CN(CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4O2/c1-19(10-13-5-7-18-8-6-13)12-17(23)21-14-3-4-15(21)11-20(2)16(22)9-14/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LYRHDSTYIMEYLR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-{[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8460637
• LogD (pH = 7.4): -0.5841868
• Log P: -0.4754248
• 摩尔折射率: 87.456 cm^3
• 极化性: 34.01851 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -1.53
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4