(4aS,8aR)-1-(3-hydroxypropyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 563738
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3cccc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cccc1
• InChI: InChI=1S/C18H27N3O3/c22-13-3-10-21-16-6-12-20(14-15(16)4-5-18(21)24)17(23)7-11-19-8-1-2-9-19/h1-2,8-9,15-16,22H,3-7,10-14H2/t15-,16+/m0/s1
• InChIKey: VDMMMFRZKIKRAW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47266597
• LogD (pH = 7.4): -0.47266543
• Log P: -0.4726654
• 摩尔折射率: 91.6332 cm^3
• 极化性: 35.41716 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.11
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6