(4aS,8aR)-1-(3-aminopropyl)-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 335231
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)NC)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C18H27N5O2/c1-20-16-11-13(5-8-21-16)18(25)22-10-6-15-14(12-22)3-4-17(24)23(15)9-2-7-19/h5,8,11,14-15H,2-4,6-7,9-10,12,19H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: PNWXTOLROZEYEU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(methylamino)pyridine-4-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[2-(methylamino)isonicotinoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1886144
• LogD (pH = 7.4): -3.3764203
• Log P: -1.0909573
• 摩尔折射率: 98.4578 cm^3
• 极化性: 36.79614 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.7
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5