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

• ChemBase编号: 405188
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CCc2sccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-19(2)18(23)13-20-10-14-5-6-15(12-20)21(11-14)17(22)8-7-16-4-3-9-24-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HAHNOSFWGPBSQC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[3-(2-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85703254
• LogD (pH = 7.4): 0.7845098
• Log P: 1.1444522
• 摩尔折射率: 96.1978 cm^3
• 极化性: 37.26076 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5