(1S,5R)-6-(cyclopropylmethyl)-3-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 739882
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3cc(OC)ccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O3S/c1-25-17-3-2-4-18(9-17)26-13-19(23)21-11-15-7-8-16(12-21)22(20(15)24)10-14-5-6-14/h2-4,9,14-16H,5-8,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: BKVPREYITLVVOG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[(3-methoxyphenyl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.824587
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7890971
• LogD (pH = 7.4): 1.7890977
• Log P: 1.7890977
• 摩尔折射率: 102.6146 cm^3
• 极化性: 40.071587 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6