2-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 475053
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C)C(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-13-17(14(2)22-18(13)15(3)25)19(26)24-10-8-21(12-24)7-4-9-23(20(21)27)11-16-5-6-16/h16,22H,4-12H2,1-3H3
• InChIKey: MGMPBFDAUFBFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.469443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2742386
• LogD (pH = 7.4): 1.2742368
• Log P: 1.27424
• 摩尔折射率: 104.7147 cm^3
• 极化性: 39.28655 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4