N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 439025
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1nc2c(s1)CCCC2)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H31N3O2S/c1-30(18-25-28-22-8-4-5-9-23(22)33-25)26(32)13-15-27(14-12-24(31)29-27)17-19-10-11-20-6-2-3-7-21(20)16-19/h2-3,6-7,10-11,16H,4-5,8-9,12-15,17-18H2,1H3,(H,29,31)
• InChIKey: XEYXVEPGXOCCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.066552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9652398
• LogD (pH = 7.4): 3.965641
• Log P: 3.9656463
• 摩尔折射率: 130.9346 cm^3
• 极化性: 51.77385 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7