2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 317292
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2ccc3c(c2)cc[nH]3)CCC1=O)C
• InChI: InChI=1S/C23H34N4O/c1-25(2)12-3-13-27-18-23(8-6-22(27)28)9-14-26(15-10-23)17-19-4-5-21-20(16-19)7-11-24-21/h4-5,7,11,16,24H,3,6,8-10,12-15,17-18H2,1-2H3
• InChIKey: WROJUASQVDPZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.631718
• LogD (pH = 7.4): -1.7042367
• Log P: 1.9765521
• 摩尔折射率: 115.7338 cm^3
• 极化性: 46.002357 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 6