N-[(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 512045
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C1CSCCSC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C1CSCCSC1
• InChI: InChI=1S/C18H26N2O2S2/c1-13(21)19-18-10-20(15-11-23-7-8-24-12-15)9-17(18)14-3-5-16(22-2)6-4-14/h3-6,15,17-18H,7-12H2,1-2H3,(H,19,21)/t17-,18+/m0/s1
• InChIKey: GJLVHCLPHPCOTB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.638116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3344165
• LogD (pH = 7.4): 0.41047034
• Log P: 1.5692999
• 摩尔折射率: 103.2823 cm^3
• 极化性: 40.501804 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4