7-(cyclopropylmethyl)-2-[(1-methyl-1H-indol-3-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 852000
• 分子式: C22H31N3
• 平均质量: 337.50164
• 单一同位素质量: 337.25179801
• SMILES: c1(cn(c2c1cccc2)C)CN1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C22H31N3/c1-23-14-19(20-5-2-3-6-21(20)23)15-25-12-10-22(17-25)9-4-11-24(16-22)13-18-7-8-18/h2-3,5-6,14,18H,4,7-13,15-17H2,1H3
• InChIKey: BHOAVKRLPHRBSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4584079
• LogD (pH = 7.4): -0.12484426
• Log P: 3.5654402
• 摩尔折射率: 105.3075 cm^3
• 极化性: 42.200817 Å^3
• 极化表面积: 11.41 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: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.35
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4