(4aS,8aR)-6-(6-methyl-2-phenylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 612671
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-16-14-20(25-22(24-16)17-6-4-3-5-7-17)26-12-10-19-18(15-26)8-9-21(28)27(19)13-11-23-2/h3-7,14,18-19,23H,8-13,15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: YHCBHGXXOWCXLF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-methyl-2-phenylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-methyl-2-phenylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(6-methyl-2-phenylpyrimidin-4-yl)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): -1.4403318
• LogD (pH = 7.4): 0.44393256
• Log P: 2.6075404
• 摩尔折射率: 122.5538 cm^3
• 极化性: 43.25224 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5