(4aS,8aR)-1-(2-aminoethyl)-6-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 698105
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1C[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)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H28N4O2/c21-9-12-24-17-8-11-23(13-15(17)6-7-18(24)25)20(26)16-5-1-3-14-4-2-10-22-19(14)16/h1,3,5,15,17,22H,2,4,6-13,21H2/t15-,17+/m0/s1
• InChIKey: HJGNYPFUMVKMQF-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.353321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.334859
• LogD (pH = 7.4): -1.1335257
• Log P: 0.606755
• 摩尔折射率: 103.3464 cm^3
• 极化性: 38.716885 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.78
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3