(4aS,8aR)-1-(2-aminoethyl)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 694340
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H25N5O2/c18-7-9-22-14-6-8-21(10-11(14)4-5-15(22)23)17(24)16-12-2-1-3-13(12)19-20-16/h11,14H,1-10,18H2,(H,19,20)/t11-,14+/m0/s1
• InChIKey: AXPUHKVAEAEIME-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.946433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4788675
• LogD (pH = 7.4): -2.2789297
• Log P: -0.5386667
• 摩尔折射率: 91.4701 cm^3
• 极化性: 34.3516 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.06
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3