(4aS,8aR)-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 681563
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(Cc3ccncc3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-11-24-18-8-12-23(14-17(18)4-5-19(24)25)20(26)15-22(2)13-16-6-9-21-10-7-16/h6-7,9-10,17-18H,3-5,8,11-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DEYSIHQXZRIVDX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1515448
• LogD (pH = 7.4): 0.110995136
• Log P: 0.21995863
• 摩尔折射率: 101.779 cm^3
• 极化性: 39.536503 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.47
• LOG S: -1.77
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6