(4aS,8aR)-6-[(3E)-hex-3-enoyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 730636
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)C/C=C/CC)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C/C=C/CC
• InChI: InChI=1S/C17H28N2O3/c1-2-3-4-6-16(21)18-11-9-15-14(13-18)7-8-17(22)19(15)10-5-12-20/h3-4,14-15,20H,2,5-13H2,1H3/b4-3+/t14-,15+/m0/s1
• InChIKey: OGJPGXJUWXQKJE-NMONBKHDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3E)-hex-3-enoyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3E)-hex-3-enoyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3E)-hex-3-enoyl]-1-(3-hydroxypropyl)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): -0.015493719
• LogD (pH = 7.4): -0.015492992
• Log P: -0.015492981
• 摩尔折射率: 87.3259 cm^3
• 极化性: 33.38935 Å^3
• 极化表面积: 60.85 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: 1.29
• LOG S: -2.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6