methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine

• ChemBase编号: 616373
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(on1)C)C)CN(C(=O)N1CCOCC1)C2
• Canonical SMILES: CN(Cc1noc(n1)C)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H25N5O3/c1-11-17-15(18-24-11)10-19(2)7-12-13-8-21(9-14(12)13)16(22)20-3-5-23-6-4-20/h12-14H,3-10H2,1-2H3/t12-,13-,14+
• InChIKey: DYSQOJIKODODHD-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[(1R*,5S*,6r)-3-(morpholin-4-ylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4329867
• LogD (pH = 7.4): -0.5050538
• Log P: -0.4614934
• 摩尔折射率: 89.1921 cm^3
• 极化性: 33.6047 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.31
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4