(4aR,8aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 514465
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(onc1C)C)CN1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c(C)onc1C)O)N1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-14-17(15(2)26-20-14)13-21-9-5-19(25)6-10-23(12-16(19)11-21)18(24)22-7-3-4-8-22/h16,25H,3-13H2,1-2H3/t16-,19-/m1/s1
• InChIKey: IHXWTIFFTIVQPN-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9769716
• LogD (pH = 7.4): -1.2117856
• Log P: -0.5006484
• 摩尔折射率: 100.2876 cm^3
• 极化性: 37.959023 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2