{3-[(1-methyl-1H-indol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 351562
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: n1(c2c(cc1)cc(CN1CC(C3(CC1)CCN(CC3)CCC)CO)cc2)C
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C23H35N3O/c1-3-10-25-12-7-23(8-13-25)9-14-26(17-21(23)18-27)16-19-4-5-22-20(15-19)6-11-24(22)2/h4-6,11,15,21,27H,3,7-10,12-14,16-18H2,1-2H3
• InChIKey: LYUVVOCKUFZPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-methyl-1H-indol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(1-methylindol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-[(1-methyl-1H-indol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.413729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9809349
• LogD (pH = 7.4): -1.3816353
• Log P: 2.766798
• 摩尔折射率: 113.8486 cm^3
• 极化性: 45.355865 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 2.94
• LOG S: -3.4
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5