(4aS,8aR)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 614512
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnc(N(C)C)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H31N5O/c1-20-9-11-24-17-8-10-23(14-16(17)5-7-19(24)25)13-15-4-6-18(21-12-15)22(2)3/h4,6,12,16-17,20H,5,7-11,13-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PYKZZZWNNBMTQB-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.498726
• LogD (pH = 7.4): -2.6725826
• Log P: 0.56033343
• 摩尔折射率: 102.2727 cm^3
• 极化性: 39.151234 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6