N-(1-benzothiophen-2-ylmethyl)-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 499676
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: N1(C(=O)CC(C(=O)N(Cc2sc3c(c2)cccc3)C)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C18H20N2O2S/c1-19(11-15-8-12-4-2-3-5-16(12)23-15)18(22)13-9-17(21)20(10-13)14-6-7-14/h2-5,8,13-14H,6-7,9-11H2,1H3
• InChIKey: XRORJLATLDEASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-cyclopropyl-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8616301
• LogD (pH = 7.4): 1.8616301
• Log P: 1.8616301
• 摩尔折射率: 89.8041 cm^3
• 极化性: 35.86305 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4