1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 715245
• 分子式: C20H35N7O2
• 平均质量: 405.5376
• 单一同位素质量: 405.2852234
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(C2CCCCC2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCCC1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H35N7O2/c28-20(26-9-4-8-25(11-12-26)18-5-2-1-3-6-18)7-10-27-19(21-22-23-27)17-24-13-15-29-16-14-24/h18H,1-17H2
• InChIKey: JUJDEQVRDMVTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 1-cyclohexyl-4-{3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.152444
• LogD (pH = 7.4): -1.6478294
• Log P: 0.21052988
• 摩尔折射率: 124.8081 cm^3
• 极化性: 43.1773 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: 0.53
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6