N-{2-[(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 629759
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: [C@@H]1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2ncccc2)c3)[C@@H]2O[C@H]([C@@H]1N)C=C2
• Canonical SMILES: N[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)N1CCc3c(C1)cc(cc3)NC(=O)c1ccccn1)O2
• InChI: InChI=1S/C22H22N4O3/c23-20-18-7-6-17(29-18)19(20)22(28)26-10-8-13-4-5-15(11-14(13)12-26)25-21(27)16-3-1-2-9-24-16/h1-7,9,11,17-20H,8,10,12,23H2,(H,25,27)/t17-,18+,19-,20+/m1/s1
• InChIKey: PUAMEHYHGXHYCS-WCIQWLHISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-(2-{[(1R*,2S*,3R*,4S*)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.675029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7381141
• LogD (pH = 7.4): -0.19046704
• Log P: 1.0231797
• 摩尔折射率: 109.7368 cm^3
• 极化性: 41.459984 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.62
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3