2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 787179
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C18H25N5O/c1-12-9-13(2)21-18(15(12)10-20)22-7-5-16-14(11-22)3-4-17(24)23(16)8-6-19/h9,14,16H,3-8,11,19H2,1-2H3/t14-,16+/m0/s1
• InChIKey: UOEZHFLLPXEZMO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(4aS*,8aR*)-1-(2-aminoethyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2987065
• LogD (pH = 7.4): -1.0536267
• Log P: 0.687244
• 摩尔折射率: 94.3097 cm^3
• 极化性: 35.627632 Å^3
• 极化表面积: 86.25 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: 1.2
• LOG S: -2.88
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 3