N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 456192
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(on1)CCNC1CCC2(CC1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-2-11-22-16(3-1)18-23-17(25-24-18)6-12-21-15-4-7-19(8-5-15)9-13-20-14-10-19/h1-3,11,15,20-21H,4-10,12-14H2
• InChIKey: IHLWEOVKISLXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.293968
• LogD (pH = 7.4): -2.7597036
• Log P: 2.3797271
• 摩尔折射率: 108.0988 cm^3
• 极化性: 38.44507 Å^3
• 极化表面积: 75.87 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: 2
• Log P: 2.13
• LOG S: -2.5
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5