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

• ChemBase编号: 549368
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1
• InChI: InChI=1S/C19H28N4O2/c20-13-19(6-7-19)18(25)22-10-5-16-15(12-22)1-2-17(24)23(16)11-14-3-8-21-9-4-14/h14-16,21H,1-12H2/t15-,16+/m0/s1
• InChIKey: DXIRKJGNFHCPDP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.589126
• LogD (pH = 7.4): -2.9214654
• Log P: -0.36785996
• 摩尔折射率: 94.1928 cm^3
• 极化性: 36.61581 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.96
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3