2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 349566
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCc1sccc1)CCC2)CC1CC1
• Canonical SMILES: O=C(CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1)NCc1cccs1
• InChI: InChI=1S/C20H29N3O2S/c24-18(21-11-17-3-1-10-26-17)13-22-9-2-7-20(14-22)8-6-19(25)23(15-20)12-16-4-5-16/h1,3,10,16H,2,4-9,11-15H2,(H,21,24)
• InChIKey: HIHFUYQSPVJUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.268108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16307592
• LogD (pH = 7.4): 1.3290735
• Log P: 1.5432688
• 摩尔折射率: 103.2442 cm^3
• 极化性: 40.212784 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6