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

• ChemBase编号: 456744
• 分子式: C25H32N2OS
• 平均质量: 408.59938
• 单一同位素质量: 408.22353465
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cscc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cscc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H32N2OS/c28-23(26-19-25(9-4-5-10-25)21-6-2-1-3-7-21)22-16-24(22)11-13-27(14-12-24)17-20-8-15-29-18-20/h1-3,6-8,15,18,22H,4-5,9-14,16-17,19H2,(H,26,28)
• InChIKey: CFLNANZKYIXESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5519565
• LogD (pH = 7.4): 3.2878966
• Log P: 4.4897885
• 摩尔折射率: 119.6659 cm^3
• 极化性: 46.747616 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6