2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 493931
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)NCc1cccs1
• InChI: InChI=1S/C20H26N4OS/c25-20(22-10-19-5-3-9-26-19)15-24-12-16-6-7-18(24)14-23(11-16)13-17-4-1-2-8-21-17/h1-5,8-9,16,18H,6-7,10-15H2,(H,22,25)/t16-,18+/m0/s1
• InChIKey: ACHGCCIJQKHRAV-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.59269637
• LogD (pH = 7.4): 1.1548991
• Log P: 1.7277191
• 摩尔折射率: 104.0991 cm^3
• 极化性: 40.730915 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.152551
• 质子受体: 4