(4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 435562
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(nccc4)ccc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H27N3O2/c25-13-3-11-24-20-9-12-23(15-17(20)7-8-21(24)26)14-16-4-1-6-19-18(16)5-2-10-22-19/h1-2,4-6,10,17,20,25H,3,7-9,11-15H2/t17-,20+/m0/s1
• InChIKey: DGHNMOMMUNIXSE-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)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): -2.3751237
• LogD (pH = 7.4): -0.9784678
• Log P: 0.9674203
• 摩尔折射率: 102.0421 cm^3
• 极化性: 40.94938 Å^3
• 极化表面积: 56.67 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: 1.3
• LOG S: -2.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5