(1S,5R)-6-(2-methoxyethyl)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 431526
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1scc(c1)CN1CCCC1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H31N3O2S/c1-25-9-8-23-18-5-4-17(20(23)24)12-22(13-18)14-19-10-16(15-26-19)11-21-6-2-3-7-21/h10,15,17-18H,2-9,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: LFBLAARSBCOLML-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9191735
• LogD (pH = 7.4): -0.5985562
• Log P: 1.8854125
• 摩尔折射率: 106.1625 cm^3
• 极化性: 41.210766 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7