9-(cyclopropylmethyl)-1-methyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 462436
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1nn(cn1)CCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)CCn1cnnn1
• InChI: InChI=1S/C18H29N7O2/c1-22-10-11-24(17(27)5-8-25-14-19-20-21-25)13-18(22)6-4-16(26)23(9-7-18)12-15-2-3-15/h14-15H,2-13H2,1H3
• InChIKey: GUIJMUFODVLXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(1H-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.380158
• LogD (pH = 7.4): -1.6606102
• Log P: -1.1481485
• 摩尔折射率: 113.5371 cm^3
• 极化性: 38.520584 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5