(4aS,8aR)-1-(3-aminopropyl)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 503766
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccc(cc3)CO)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H29N3O3/c21-9-1-10-23-18-8-11-22(13-17(18)6-7-19(23)25)20(26)12-15-2-4-16(14-24)5-3-15/h2-5,17-18,24H,1,6-14,21H2/t17-,18+/m0/s1
• InChIKey: XNEZQZXXHWBJRV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-{[4-(hydroxymethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.007482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7362247
• LogD (pH = 7.4): -3.0119145
• Log P: -0.7277049
• 摩尔折射率: 100.9747 cm^3
• 极化性: 39.21145 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.13
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6