7-(cyclopropylmethyl)-2-[4-(1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 536463
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCCn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCCn1cncc1
• InChI: InChI=1S/C19H28N4O2/c24-17(3-1-9-21-12-8-20-15-21)23-11-7-19(14-23)6-2-10-22(18(19)25)13-16-4-5-16/h8,12,15-16H,1-7,9-11,13-14H2
• InChIKey: AFTDJBWYAZKPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(1H-imidazol-1-yl)butanoyl]-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): -0.077860855
• LogD (pH = 7.4): 0.38630664
• Log P: 0.45500493
• 摩尔折射率: 95.619 cm^3
• 极化性: 36.85352 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6