1-{2-[(4aS,8aR)-1-(3-aminopropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 332136
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H25N5O4/c17-5-1-6-21-12-4-7-19(8-11(12)2-3-14(21)23)15(24)10-20-9-13(22)18-16(20)25/h11-12H,1-10,17H2,(H,18,22,25)/t11-,12+/m0/s1
• InChIKey: CYEIBPTXSGSCRD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.328014
• LogD (pH = 7.4): -5.6000657
• Log P: -4.0330195
• 摩尔折射率: 88.8206 cm^3
• 极化性: 34.501965 Å^3
• 极化表面积: 116.05 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: -1.77
• LOG S: -1.56
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 5