2-(4-chlorophenoxy)-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]pyridine-3-carboxamide

• ChemBase编号: 485456
• 分子式: C22H21ClN4O4
• 平均质量: 440.87954
• 单一同位素质量: 440.12513285
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc4ccc(Cl)cc4)nccc1)C2)CCC3
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C22H21ClN4O4/c23-13-5-7-15(8-6-13)31-20-16(3-1-9-24-20)19(28)25-14-11-18-22(30)26-10-2-4-17(26)21(29)27(18)12-14/h1,3,5-9,14,17-18H,2,4,10-12H2,(H,25,28)/t14-,17+,18-/m0/s1
• InChIKey: KQVUBJYKOPPBGF-QGTPRVQTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-(4-chlorophenoxy)-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]pyridine-3-carboxamide
• 别名: 2-(4-chlorophenoxy)-N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.042843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3718449
• LogD (pH = 7.4): 1.3718508
• Log P: 1.3718518
• 摩尔折射率: 112.2649 cm^3
• 极化性: 43.20295 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.36
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4