[(4aS,8aR)-6-propyl-1-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 405219
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2cc3c(NCCC3)cc2)[C@H]2[C@](CN(CC2)CCC)(CO)CCC1
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C22H33N3O2/c1-2-11-24-13-8-20-22(15-24,16-26)9-4-12-25(20)21(27)18-6-7-19-17(14-18)5-3-10-23-19/h6-7,14,20,23,26H,2-5,8-13,15-16H2,1H3/t20-,22-/m1/s1
• InChIKey: WSBGZMHNTYCIHN-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-propyl-1-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-propyl-1-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-propyl-1-(1,2,3,4-tetrahydro-6-quinolinylcarbonyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4254695
• LogD (pH = 7.4): 0.16541232
• Log P: 1.7965498
• 摩尔折射率: 111.1613 cm^3
• 极化性: 41.80306 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4