7-(cyclopropylmethyl)-2-[3-(2-oxoazepan-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 763709
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-18-5-2-1-3-11-22(18)13-8-19(26)24-14-10-21(16-24)9-4-12-23(20(21)27)15-17-6-7-17/h17H,1-16H2
• InChIKey: DIJOMFAXLZGZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(2-oxoazepan-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(2-oxoazepan-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(2-oxoazepan-1-yl)propanoyl]-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): 0.62109447
• LogD (pH = 7.4): 0.62109596
• Log P: 0.62109596
• 摩尔折射率: 103.3111 cm^3
• 极化性: 40.141186 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5