[(4aS,8aR)-1-(6-aminopyridine-3-carbonyl)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 401296
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2[C@](CN(Cc3cscc3)CC2)(CO)CCC1
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1cscc1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C20H26N4O2S/c21-18-3-2-16(10-22-18)19(26)24-7-1-6-20(14-25)13-23(8-4-17(20)24)11-15-5-9-27-12-15/h2-3,5,9-10,12,17,25H,1,4,6-8,11,13-14H2,(H2,21,22)/t17-,20-/m1/s1
• InChIKey: WJZQLBKAFKYPKQ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(6-aminopyridine-3-carbonyl)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(6-aminopyridine-3-carbonyl)-6-(thiophen-3-ylmethyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(6-amino-3-pyridinyl)carbonyl]-6-(3-thienylmethyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0227785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8202868
• LogD (pH = 7.4): 0.11946882
• Log P: 1.0127584
• 摩尔折射率: 108.3597 cm^3
• 极化性: 40.76629 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.83
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4