(4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 711342
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)N3CCCC3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19-7-6-16-15-23(20(26)22-11-3-4-12-22)13-9-18(16)24(19)14-8-17-5-1-2-10-21-17/h1-2,5,10,16,18H,3-4,6-9,11-15H2/t16-,18+/m0/s1
• InChIKey: IFLGUTMGQAYSAD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-pyridin-2-ylethyl)-6-(pyrrolidin-1-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24324536
• LogD (pH = 7.4): 0.28663403
• Log P: 0.28721848
• 摩尔折射率: 99.2657 cm^3
• 极化性: 38.42762 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.43
• LOG S: -1.72
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3