2-[2-(azocan-1-yl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 685723
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CN2CCCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CN1CCCCCCC1
• InChI: InChI=1S/C21H35N3O2/c25-19(16-22-11-4-2-1-3-5-12-22)24-14-10-21(17-24)9-6-13-23(20(21)26)15-18-7-8-18/h18H,1-17H2
• InChIKey: NOLUHRNOUQISHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azocan-1-yl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(azocan-1-yl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(azocan-1-ylacetyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1463718
• LogD (pH = 7.4): 0.59259254
• Log P: 1.780552
• 摩尔折射率: 103.5872 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4