2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 510599
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C18H25N5O/c1-13-3-4-14(11-19)18(21-13)22-9-7-16-15(12-22)5-6-17(24)23(16)10-8-20-2/h3-4,15-16,20H,5-10,12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XYGBKGATQGVMSX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• 别名: 6-methyl-2-[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5791533
• LogD (pH = 7.4): -1.5230373
• Log P: 0.60640305
• 摩尔折射率: 94.0431 cm^3
• 极化性: 35.70447 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.69
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4