3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 652247
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CC1c3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-23-12-4-11-22-20(26)21(23)9-13-24(14-10-21)19(25)15-17-8-7-16-5-2-3-6-18(16)17/h2-3,5-6,17H,4,7-15H2,1H3,(H,22,26)
• InChIKey: NTSMQHHAQOUGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(2,3-dihydro-1H-inden-1-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.178507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1634338
• LogD (pH = 7.4): 0.55669576
• Log P: 1.0707917
• 摩尔折射率: 102.5606 cm^3
• 极化性: 39.628986 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: 1.9
• LOG S: -3.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2