(4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 687968
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H26N6O3/c1-12-17-18-19-22(12)9-6-15(24)20-8-5-14-13(11-20)3-4-16(25)21(14)7-2-10-23/h13-14,23H,2-11H2,1H3/t13-,14+/m0/s1
• InChIKey: TWYLRMLFOWITRG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2736962
• LogD (pH = 7.4): -2.273695
• Log P: -2.273695
• 摩尔折射率: 103.895 cm^3
• 极化性: 34.634865 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.9
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6