2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 457315
• 分子式: C20H27FN2OS
• 平均质量: 362.5045832
• 单一同位素质量: 362.18281271
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CSCC1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CSCC1CC1
• InChI: InChI=1S/C20H27FN2OS/c21-18-6-3-15(4-7-18)9-22-10-17-5-8-19(12-22)23(11-17)20(24)14-25-13-16-1-2-16/h3-4,6-7,16-17,19H,1-2,5,8-14H2/t17-,19+/m0/s1
• InChIKey: KRZXAGUKXGGWRV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(cyclopropylmethyl)thio]acetyl}-3-(4-fluorobenzyl)-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): 0.7760722
• LogD (pH = 7.4): 2.491236
• Log P: 2.9918184
• 摩尔折射率: 101.4312 cm^3
• 极化性: 39.371933 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6