8-(1-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 790158
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1n(ccc1)C)N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C21H26N4O2/c1-23-12-2-4-18(23)20(27)24-13-3-8-21(15-24)9-5-19(26)25(16-21)14-17-6-10-22-11-7-17/h2,4,6-7,10-12H,3,5,8-9,13-16H2,1H3
• InChIKey: KVJSJPRHEAVIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1-methylpyrrole-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.932447
• LogD (pH = 7.4): 1.0404314
• Log P: 1.0420511
• 摩尔折射率: 103.9266 cm^3
• 极化性: 39.497486 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.46
• LOG S: -1.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3