(4aR,8aR)-2-cyclopentanecarbonyl-7-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 472076
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCCn1nnnc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCCn1cnnn1)O)C1CCCC1
• InChI: InChI=1S/C18H30N6O2/c25-17(15-4-1-2-5-15)23-11-7-18(26)6-10-22(12-16(18)13-23)8-3-9-24-14-19-20-21-24/h14-16,26H,1-13H2/t16-,18-/m1/s1
• InChIKey: CSVTWTLAIIQYKV-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[3-(1,2,3,4-tetrazol-1-yl)propyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[3-(1H-tetrazol-1-yl)propyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6705568
• LogD (pH = 7.4): -2.0282998
• Log P: -0.5301224
• 摩尔折射率: 111.5129 cm^3
• 极化性: 37.832066 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5