(4aS,8aR)-1-(2-aminoethyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 711408
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)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)c1cccc(c1)OCC=C
• InChI: InChI=1S/C20H27N3O3/c1-2-12-26-17-5-3-4-15(13-17)20(25)22-10-8-18-16(14-22)6-7-19(24)23(18)11-9-21/h2-5,13,16,18H,1,6-12,14,21H2/t16-,18+/m0/s1
• InChIKey: RDSXSIVOLSKVQH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(allyloxy)benzoyl]-1-(2-aminoethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3670988
• LogD (pH = 7.4): -1.1671646
• Log P: 0.5730983
• 摩尔折射率: 100.8679 cm^3
• 极化性: 38.81572 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6