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

• ChemBase编号: 415574
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)(CC1)C#N
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(C#N)CC1
• InChI: InChI=1S/C17H25N3O2/c1-2-3-9-20-14-6-10-19(11-13(14)4-5-15(20)21)16(22)17(12-18)7-8-17/h13-14H,2-11H2,1H3/t13-,14+/m0/s1
• InChIKey: JAYSFCOKHILTKV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8516797
• LogD (pH = 7.4): 0.8516801
• Log P: 0.8516801
• 摩尔折射率: 83.092 cm^3
• 极化性: 32.13524 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4