N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 464065
• 分子式: C24H31N3OS
• 平均质量: 409.58744
• 单一同位素质量: 409.21878363
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1nccs1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nccs1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H31N3OS/c28-22(26-18-24(8-4-5-9-24)19-6-2-1-3-7-19)20-16-23(20)10-13-27(14-11-23)17-21-25-12-15-29-21/h1-3,6-7,12,15,20H,4-5,8-11,13-14,16-18H2,(H,26,28)
• InChIKey: OBNYUDHLVINVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.432224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.751176
• LogD (pH = 7.4): 3.2335694
• Log P: 3.4413056
• 摩尔折射率: 117.0955 cm^3
• 极化性: 45.86707 Å^3
• 极化表面积: 45.23 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: 3.07
• LOG S: -4.16
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6