4-(2-cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 596286
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)CC2CCCC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CC1CCCC1
• InChI: InChI=1S/C17H29N3O2/c1-19-10-11-20(16(22)12-14-4-2-3-5-14)13-17(19)7-6-15(21)18-9-8-17/h14H,2-13H2,1H3,(H,18,21)
• InChIKey: GRVCCOOPGBTWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.623192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.056825
• LogD (pH = 7.4): -0.29224578
• Log P: 0.4140797
• 摩尔折射率: 86.1998 cm^3
• 极化性: 33.802547 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2