N-[(1S,2R)-2-aminocyclobutyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 845146
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(c(C(=O)N[C@@H]3[C@@H](CC3)N)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C15H18N4O2/c1-7-12-13(14(20)17-11-6-5-9(11)16)8-3-2-4-10(8)18-15(12)21-19-7/h9,11H,2-6,16H2,1H3,(H,17,20)/t9-,11+/m1/s1
• InChIKey: WKTFNYPDACHACZ-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.306473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.632907
• LogD (pH = 7.4): -1.495329
• Log P: 0.32209456
• 摩尔折射率: 77.4786 cm^3
• 极化性: 29.700737 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.71
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 2