7-cyclopentyl-2-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 764623
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2n(ccc2)C(C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cccn1C(C)C)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16(2)23-12-5-9-18(23)19(25)22-14-11-21(15-22)10-6-13-24(20(21)26)17-7-3-4-8-17/h5,9,12,16-17H,3-4,6-8,10-11,13-15H2,1-2H3
• InChIKey: HKBGRERSBFBTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1-isopropylpyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5747914
• LogD (pH = 7.4): 2.5747933
• Log P: 2.5747933
• 摩尔折射率: 102.6563 cm^3
• 极化性: 39.281723 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3