3-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 620766
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H26N4O2S/c26-20(23-12-18-4-3-11-28-18)8-10-24-13-16-6-7-17(24)15-25(14-16)21(27)19-5-1-2-9-22-19/h1-5,9,11,16-17H,6-8,10,12-15H2,(H,23,26)/t16-,17-/m1/s1
• InChIKey: HYXYOFPYRRJBKR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.160796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1501993
• LogD (pH = 7.4): 0.6166512
• Log P: 1.6257058
• 摩尔折射率: 109.2778 cm^3
• 极化性: 42.063316 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6