1-(2-methylpropyl)-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 649823
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C1(C(=O)N2CCN(Cc3sccc3)CCC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C19H29N3O2S/c1-15(2)12-22-13-16(11-18(22)23)19(24)21-7-4-6-20(8-9-21)14-17-5-3-10-25-17/h3,5,10,15-16H,4,6-9,11-14H2,1-2H3
• InChIKey: TUHJJHGUXVOBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-isobutyl-4-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92911875
• LogD (pH = 7.4): 0.8227613
• Log P: 1.4518652
• 摩尔折射率: 101.0183 cm^3
• 极化性: 39.09786 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5