4-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile

• ChemBase编号: 596168
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3ccc(C#N)cc3)C2)(CC1)O)N1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C21H26N4O3/c22-13-16-3-5-17(6-4-16)19(26)24-11-7-21(28)8-12-25(15-18(21)14-24)20(27)23-9-1-2-10-23/h3-6,18,28H,1-2,7-12,14-15H2/t18-,21-/m1/s1
• InChIKey: CKEHOYIWBUYRHG-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile
• IUPAC传统名: 4-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
• 别名: 4-{[(4aR*,8aR*)-4a-hydroxy-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016565854
• LogD (pH = 7.4): 0.016566508
• Log P: 0.016566562
• 摩尔折射率: 105.1551 cm^3
• 极化性: 39.74264 Å^3
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.84
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1