7-(cyclopropylmethyl)-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 433171
• 分子式: C22H29N3
• 平均质量: 335.48576
• 单一同位素质量: 335.23614794
• SMILES: c1(c2ncccc2ccc1)CN1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: C1CN(CC2CC2)CC2(C1)CCN(C2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H29N3/c1-4-19-6-2-11-23-21(19)20(5-1)15-25-13-10-22(17-25)9-3-12-24(16-22)14-18-7-8-18/h1-2,4-6,11,18H,3,7-10,12-17H2
• InChIKey: OGZAYDCPSWULBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 8-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4662187
• LogD (pH = 7.4): -0.080819085
• Log P: 3.4006567
• 摩尔折射率: 103.2456 cm^3
• 极化性: 41.856834 Å^3
• 极化表面积: 19.37 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: 3.75
• LOG S: -2.49
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4