N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 678943
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: n1[nH]c(c2c1CCCC2)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H32N4/c1-2-4-17-16(3-1)18(23-22-17)7-12-21-15-5-8-19(9-6-15)10-13-20-14-11-19/h15,20-21H,1-14H2,(H,22,23)
• InChIKey: PSJVDDIMFOKOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• Acid pKa: 16.170488
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.075033
• LogD (pH = 7.4): -3.1284006
• Log P: 2.388302
• 摩尔折射率: 96.0628 cm^3
• 极化性: 37.23993 Å^3
• 极化表面积: 52.74 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: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -3.11
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4