(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(pyridin-3-yloxy)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 578981
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)COc3cnccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COc1cccnc1
• InChI: InChI=1S/C18H26N4O3/c1-19-8-10-22-16-6-9-21(12-14(16)4-5-17(22)23)18(24)13-25-15-3-2-7-20-11-15/h2-3,7,11,14,16,19H,4-6,8-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: UHZOMVNCYBRQTJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(pyridin-3-yloxy)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(pyridin-3-yloxy)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(pyridin-3-yloxy)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.580502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3692203
• LogD (pH = 7.4): -3.2531304
• Log P: -1.1228431
• 摩尔折射率: 93.1513 cm^3
• 极化性: 36.556458 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.84
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6