7-(cyclopropylmethyl)-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 735196
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2c([nH]c3c2cccc3)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-16-19(18-5-2-3-6-20(18)24-16)13-21(27)26-12-10-23(15-26)9-4-11-25(22(23)28)14-17-7-8-17/h2-3,5-6,17,24H,4,7-15H2,1H3
• InChIKey: WJVJWYSXFKZSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2822118
• LogD (pH = 7.4): 2.2822132
• Log P: 2.2822132
• 摩尔折射率: 109.7723 cm^3
• 极化性: 43.30753 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4