N-[(1R,3S)-3-{[2-(propan-2-yloxy)ethyl]carbamoyl}cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 849599
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NCCOC(C)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: CC(OCCNC(=O)[C@H]1CC[C@H](C1)NC(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C20H30N2O3S/c1-13(2)25-10-9-21-19(23)14-7-8-15(11-14)22-20(24)17-12-26-18-6-4-3-5-16(17)18/h12-15H,3-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,15+/m0/s1
• InChIKey: HAOOXFOKRZQDNP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[2-(propan-2-yloxy)ethyl]carbamoyl}cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2-isopropoxyethyl)carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2-isopropoxyethyl)amino]carbonyl}cyclopentyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.072997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1332848
• LogD (pH = 7.4): 3.133285
• Log P: 3.133285
• 摩尔折射率: 104.1421 cm^3
• 极化性: 39.75768 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7