2-[(4aS,8aR)-1-(3-aminopropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 719129
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)nccc1)C(=O)N(C)C
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-22(2)19(26)15-5-3-10-21-18(15)23-12-8-16-14(13-23)6-7-17(25)24(16)11-4-9-20/h3,5,10,14,16H,4,6-9,11-13,20H2,1-2H3/t14-,16+/m0/s1
• InChIKey: ARHOCWFCEIRCSW-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6071272
• LogD (pH = 7.4): -2.7420542
• Log P: -0.45569158
• 摩尔折射率: 102.6926 cm^3
• 极化性: 38.634117 Å^3
• 极化表面积: 82.77 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: -1.13
• LOG S: -2.17
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5