7-(cyclopropylmethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 654416
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cc(n(c1C)C)C)CC1CC1
• InChI: InChI=1S/C20H29N3O2/c1-14-11-17(15(2)21(14)3)18(24)23-10-8-20(13-23)7-4-9-22(19(20)25)12-16-5-6-16/h11,16H,4-10,12-13H2,1-3H3
• InChIKey: HBHNONRBXXYADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1,2,5-trimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1,2,5-trimethyl-1H-pyrrol-3-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): 1.7064059
• LogD (pH = 7.4): 1.7064073
• Log P: 1.7064074
• 摩尔折射率: 99.4396 cm^3
• 极化性: 37.28879 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: 1.31
• LOG S: -2.82
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3