7-(cyclopropylmethyl)-2-[(1-ethyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 824428
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc3c(n(cc3)CC)cc2)CC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C23H31N3O/c1-2-25-12-8-20-14-19(6-7-21(20)25)15-24-13-10-23(17-24)9-3-11-26(22(23)27)16-18-4-5-18/h6-8,12,14,18H,2-5,9-11,13,15-17H2,1H3
• InChIKey: QBAUONANDVEPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-ethyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(1-ethylindol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-ethyl-1H-indol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.11294483
• LogD (pH = 7.4): 0.9441966
• Log P: 3.326375
• 摩尔折射率: 109.8874 cm^3
• 极化性: 43.65887 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.96
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5