1-[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 583076
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)(CC1)C(=O)N
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H25N3O4/c17-14(22)16(5-6-16)15(23)18-8-4-12-11(10-18)2-3-13(21)19(12)7-1-9-20/h11-12,20H,1-10H2,(H2,17,22)/t11-,12+/m0/s1
• InChIKey: GLINXFFVEHSDDZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,8aR)-1-(3-hydroxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,8aR*)-1-(3-hydroxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9672531
• LogD (pH = 7.4): -1.9672526
• Log P: -1.9672526
• 摩尔折射率: 83.219 cm^3
• 极化性: 32.35173 Å^3
• 极化表面积: 103.94 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: 2
• Log P: -2.05
• LOG S: -1.12
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5