4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one

• ChemBase编号: 504195
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: N1(C(CN(C(=O)CCn2nnnc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C16H26N6O2/c1-12(2)14-10-20(15(23)6-8-21-11-17-18-19-21)7-5-16(24)22(14)9-13-3-4-13/h11-14H,3-10H2,1-2H3
• InChIKey: HYEXMCTXLREHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(1H-tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02335534
• LogD (pH = 7.4): -0.023354603
• Log P: -0.023354594
• 摩尔折射率: 101.7212 cm^3
• 极化性: 34.043858 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.31
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6