(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 427565
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nc(sc3)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H25N3O3S/c1-12-18-14(11-24-12)9-17(23)19-7-5-15-13(10-19)3-4-16(22)20(15)6-2-8-21/h11,13,15,21H,2-10H2,1H3/t13-,15+/m0/s1
• InChIKey: MDAIKAOAKWBJFU-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6871233
• LogD (pH = 7.4): -0.6857826
• Log P: -0.6857655
• 摩尔折射率: 91.7784 cm^3
• 极化性: 35.454853 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.08
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5