2-[(cyclopropylmethyl)sulfanyl]-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 565931
• 分子式: C18H25FN2OS
• 平均质量: 336.4673032
• 单一同位素质量: 336.16716265
• SMILES: N1(C(=O)CSCC2CC2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H25FN2OS/c19-17-6-4-15(5-7-17)12-20-8-1-9-21(11-10-20)18(22)14-23-13-16-2-3-16/h4-7,16H,1-3,8-14H2
• InChIKey: PTNDAJXJNZUVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9136275
• LogD (pH = 7.4): 2.317875
• Log P: 2.481692
• 摩尔折射率: 94.4752 cm^3
• 极化性: 36.418095 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: 3.09
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6