ethyl (4aS,8aR)-6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 435883
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H27N5O3/c1-2-26-17(25)18-5-3-6-20-14(18)4-8-23(12-18)16(24)13-11-22-9-7-19-10-15(22)21-13/h11,14,19-20H,2-10,12H2,1H3/t14-,18+/m1/s1
• InChIKey: VHIKIEWDUHBKPJ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.747407
• LogD (pH = 7.4): -2.4656847
• Log P: -0.49685133
• 摩尔折射率: 96.0353 cm^3
• 极化性: 37.3618 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.73
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4