2-[2-(dimethylamino)ethyl]-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 641920
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)Cc2cc3c(n2C)cccc3)CCC1=O)C
• InChI: InChI=1S/C23H34N4O/c1-24(2)13-14-27-18-23(11-9-22(27)28)10-6-12-26(17-23)16-20-15-19-7-4-5-8-21(19)25(20)3/h4-5,7-8,15H,6,9-14,16-18H2,1-3H3
• InChIKey: MCSOVYNXPHIOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[(1-methylindol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.712616
• LogD (pH = 7.4): -0.27487803
• Log P: 2.216177
• 摩尔折射率: 115.4886 cm^3
• 极化性: 45.920097 Å^3
• 极化表面积: 31.72 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.17
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5