(1R,5R)-6-(cyclopropylmethyl)-3-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 670506
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H26N2OS/c1-23-18-5-3-2-4-17(18)19(22)21-12-15-8-9-16(13-21)20(11-15)10-14-6-7-14/h2-5,14-16H,6-13H2,1H3/t15-,16-/m1/s1
• InChIKey: NBXWFTNZQWDJTR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[2-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.10521967
• LogD (pH = 7.4): 1.4867558
• Log P: 3.0972383
• 摩尔折射率: 97.5022 cm^3
• 极化性: 37.650013 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4