2-[(cyclopropylmethyl)sulfanyl]-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 837906
• 分子式: C21H27FN2OS
• 平均质量: 374.5152832
• 单一同位素质量: 374.18281271
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CSCC1CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C21H27FN2OS/c22-17-5-3-15(4-6-17)18-11-24(19(25)13-26-12-14-1-2-14)20-16-7-9-23(10-8-16)21(18)20/h3-6,14,16,18,20-21H,1-2,7-13H2/t18-,20+,21+/m0/s1
• InChIKey: GHBGQXQFARKKTL-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (2R*,3R*,6R*)-5-{[(cyclopropylmethyl)thio]acetyl}-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4773576
• LogD (pH = 7.4): 2.2155354
• Log P: 2.7871182
• 摩尔折射率: 103.9954 cm^3
• 极化性: 40.48737 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5