1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 839308
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H31N7O/c26-18(15-25-17(19-20-21-25)14-22-8-3-4-9-22)24-11-5-10-23(12-13-24)16-6-1-2-7-16/h16H,1-15H2
• InChIKey: YCOKJOVIUZXUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-cyclopentyl-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.92514
• LogD (pH = 7.4): -1.4552263
• Log P: 0.1532464
• 摩尔折射率: 113.9742 cm^3
• 极化性: 38.790226 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 1.02
• LOG S: 0.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5