1-{2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 852667
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)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)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H27N5O4/c1-12-9-22(18(27)20-17(12)26)11-16(25)21-7-5-14-13(10-21)3-4-15(24)23(14)8-6-19-2/h9,13-14,19H,3-8,10-11H2,1-2H3,(H,20,26,27)/t13-,14+/m0/s1
• InChIKey: QMSSQIVSKKGDQI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.135821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1373696
• LogD (pH = 7.4): -4.0860686
• Log P: -2.3856518
• 摩尔折射率: 98.0101 cm^3
• 极化性: 37.907425 Å^3
• 极化表面积: 102.06 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: 2
• Log P: -1.03
• LOG S: -2.38
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5