2-[(3-chloro-1H-indol-2-yl)methyl]-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 453109
• 分子式: C19H26ClN3
• 平均质量: 331.88284
• 单一同位素质量: 331.18152553
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C19H26ClN3/c1-22-10-4-8-19(13-22)9-5-11-23(14-19)12-17-18(20)15-6-2-3-7-16(15)21-17/h2-3,6-7,21H,4-5,8-14H2,1H3
• InChIKey: ZRHUYBHJKJAQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-1H-indol-2-yl)methyl]-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-[(3-chloro-1H-indol-2-yl)methyl]-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-[(3-chloro-1H-indol-2-yl)methyl]-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 14.218191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0553691
• LogD (pH = 7.4): 1.2719505
• Log P: 3.5298014
• 摩尔折射率: 97.7521 cm^3
• 极化性: 39.308098 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.68
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2