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

• ChemBase编号: 465627
• 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(Cc3ncccc3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-11-24-18-9-12-23(13-16(18)7-8-19(24)25)20(26)15-22(2)14-17-6-4-5-10-21-17/h4-6,10,16,18H,3,7-9,11-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XKOSDTUCNDAWLP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[N-methyl-N-(pyridin-2-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): -0.2470501
• LogD (pH = 7.4): 0.28775492
• Log P: 0.30143052
• 摩尔折射率: 101.2568 cm^3
• 极化性: 39.53759 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