{3-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 644919
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(C2(CC1)CCN(CC2)CCC)CO
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C24H37N3O/c1-4-10-26-11-7-24(8-12-26)9-13-27(15-20(24)17-28)16-23-19(3)21-14-18(2)5-6-22(21)25-23/h5-6,14,20,25,28H,4,7-13,15-17H2,1-3H3
• InChIKey: UCLRPMYILJCSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-[(3,5-dimethyl-1H-indol-2-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• LogD (pH = 5.5): -3.197137
• LogD (pH = 7.4): -0.4761426
• Log P: 3.489966
• 摩尔折射率: 118.9118 cm^3
• 极化性: 47.125454 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.402547
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.46
• LOG S: -3.94
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2