[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 546270
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: [C@@]12([C@H](N(Cc3nc(sc3)C)CCC2)CCN(C1)CCCCC)CO
• Canonical SMILES: CCCCCN1CC[C@@H]2[C@](C1)(CO)CCCN2Cc1csc(n1)C
• InChI: InChI=1S/C19H33N3OS/c1-3-4-5-9-21-11-7-18-19(14-21,15-23)8-6-10-22(18)12-17-13-24-16(2)20-17/h13,18,23H,3-12,14-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BXTSNGCQBZARPC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• 极化性: 39.69614 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.023601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6923968
• LogD (pH = 7.4): -0.1046809
• Log P: 2.2351856
• 摩尔折射率: 101.0567 cm^3

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.24