1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one

• ChemBase编号: 579429
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nnn1CCC(=O)N1CCC2(CC1)CCOCC2)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-17(23-12-7-19(8-13-23)9-14-26-15-10-19)6-11-24-21-18(20-22-24)16-4-2-1-3-5-16/h1-5H,6-15H2
• InChIKey: LDWBFNFEWHHNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one
• IUPAC传统名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propan-1-one
• 别名: 9-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1654713
• LogD (pH = 7.4): 2.1654713
• Log P: 2.1654713
• 摩尔折射率: 121.7508 cm^3
• 极化性: 38.206955 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4