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

• ChemBase编号: 664315
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1)c1c(OCC=C)cccc1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1OCC=C
• InChI: InChI=1S/C20H27N3O3/c1-2-13-26-18-6-4-3-5-16(18)20(25)22-11-9-17-15(14-22)7-8-19(24)23(17)12-10-21/h2-6,15,17H,1,7-14,21H2/t15-,17+/m0/s1
• InChIKey: SCQPAOQKAAKRPL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3670986
• LogD (pH = 7.4): -1.1671646
• Log P: 0.5730983
• 摩尔折射率: 100.8679 cm^3
• 极化性: 38.81781 Å^3
• 极化表面积: 75.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 75.87 Å^2