1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 628195
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1cc(CSCC(=O)N2CC[C@@H]3N[C@H](C2)CC3)cc(c1)C
• InChI: InChI=1S/C18H26N2OS/c1-13-7-14(2)9-15(8-13)11-22-12-18(21)20-6-5-16-3-4-17(10-20)19-16/h7-9,16-17,19H,3-6,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZXPVMGUKVYIXEB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: (1S*,6R*)-3-{[(3,5-dimethylbenzyl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5087886
• LogD (pH = 7.4): -0.20323803
• Log P: 2.7275393
• 摩尔折射率: 93.9859 cm^3
• 极化性: 36.620224 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.13
• LOG S: -4.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4