(4aS,8aR)-6-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 750381
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C20H31N5O2/c1-13(2)19-22-11-16(14(3)23-19)20(27)24-9-7-17-15(12-24)5-6-18(26)25(17)10-8-21-4/h11,13,15,17,21H,5-10,12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: XYPRUNJPXSBHRY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-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): -2.9189863
• LogD (pH = 7.4): -1.7680064
• Log P: 0.36989924
• 摩尔折射率: 105.0982 cm^3
• 极化性: 40.136425 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.06
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5