1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile

• ChemBase编号: 645478
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)(CC1)C#N
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(C#N)CC1
• InChI: InChI=1S/C17H25N3O3/c18-12-17(6-7-17)16(23)19-9-5-14-13(11-19)3-4-15(22)20(14)8-1-2-10-21/h13-14,21H,1-11H2/t13-,14+/m0/s1
• InChIKey: YYVTUFKDSVFONX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58499897
• LogD (pH = 7.4): -0.5849985
• Log P: -0.5849985
• 摩尔折射率: 85.0207 cm^3
• 极化性: 32.787262 Å^3
• 极化表面积: 84.64 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: -0.97
• LOG S: -2.28
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 5