7-(cyclopropylmethyl)-2-(3-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 659053
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H27N3O2/c1-15-17-5-2-3-6-18(17)23-19(15)20(26)25-12-10-22(14-25)9-4-11-24(21(22)27)13-16-7-8-16/h2-3,5-6,16,23H,4,7-14H2,1H3
• InChIKey: CTRMHRVBQDHJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-methyl-1H-indol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.517125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5359077
• LogD (pH = 7.4): 2.5359087
• Log P: 2.5359092
• 摩尔折射率: 105.4899 cm^3
• 极化性: 41.25682 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3