(1S,5R)-3-[(5-butylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 337637
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(cc1)CCCC)Cc1ncccc1
• Canonical SMILES: CCCCc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H29N3OS/c1-2-3-7-20-10-11-21(27-20)16-24-13-17-8-9-19(15-24)25(22(17)26)14-18-6-4-5-12-23-18/h4-6,10-12,17,19H,2-3,7-9,13-16H2,1H3/t17-,19+/m0/s1
• InChIKey: SJYFQMRPKHFSPQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-butylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-butylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-butyl-2-thienyl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.573578
• LogD (pH = 7.4): 3.356233
• Log P: 4.1530333
• 摩尔折射率: 109.7511 cm^3
• 极化性: 42.80669 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7