[3-methyl-9-(quinolin-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 663394
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(c2c3c(ncc2)cccc3)CCC2(C(CN(CC2)C)CO)CC1
• Canonical SMILES: OCC1CN(C)CCC21CCN(CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c1-22-11-7-20(16(14-22)15-24)8-12-23(13-9-20)19-6-10-21-18-5-3-2-4-17(18)19/h2-6,10,16,24H,7-9,11-15H2,1H3
• InChIKey: MHERGJYIRBONTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-9-(quinolin-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-methyl-9-(quinolin-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: (3-methyl-9-quinolin-4-yl-3,9-diazaspiro[5.5]undec-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7597778
• LogD (pH = 7.4): -0.68357474
• Log P: 1.8893313
• 摩尔折射率: 98.4 cm^3
• 极化性: 39.06516 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.4
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2