(4aS,8aR)-1-(2-aminoethyl)-6-(1,8-naphthyridine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 721167
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2nc3ncccc3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C19H23N5O2/c20-8-11-24-16-7-10-23(12-14(16)4-6-17(24)25)19(26)15-5-3-13-2-1-9-21-18(13)22-15/h1-3,5,9,14,16H,4,6-8,10-12,20H2/t14-,16+/m0/s1
• InChIKey: JNXNAJJXYKZCKD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(1,8-naphthyridine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(1,8-naphthyridine-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1,8-naphthyridin-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2898421
• LogD (pH = 7.4): -2.089906
• Log P: -0.34964314
• 摩尔折射率: 98.2072 cm^3
• 极化性: 37.91318 Å^3
• 极化表面积: 92.42 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.29
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3