[(4aS,8aR)-1-(1,3-benzothiazole-5-carbonyl)-6-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 766453
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)c2cc3ncsc3cc2)[C@H]2[C@](CN(CC2)CCC)(CO)CCC1
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H27N3O2S/c1-2-8-22-10-6-18-20(12-22,13-24)7-3-9-23(18)19(25)15-4-5-17-16(11-15)21-14-26-17/h4-5,11,14,18,24H,2-3,6-10,12-13H2,1H3/t18-,20-/m1/s1
• InChIKey: GZRYTGKNWTYORD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(1,3-benzothiazole-5-carbonyl)-6-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(1,3-benzothiazole-5-carbonyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-(1,3-benzothiazol-5-ylcarbonyl)-6-propyloctahydro-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: 1
• LogD (pH = 5.5): -1.2083578
• LogD (pH = 7.4): 0.39682013
• Log P: 1.9795405
• 摩尔折射率: 104.1276 cm^3
• 极化性: 41.242645 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4