1-methyl-8-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 635424
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)CCC)cc1)C)Cc1cnccc1
• Canonical SMILES: CCCN1CCCc2c1ccc(c2)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C27H35N5O2/c1-3-13-31-14-5-7-23-17-21(8-9-24(23)31)19-30-15-10-27(11-16-30)25(33)32(26(34)29(27)2)20-22-6-4-12-28-18-22/h4,6,8-9,12,17-18H,3,5,7,10-11,13-16,19-20H2,1-2H3
• InChIKey: FCMYXQKZLNHMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-propyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3364373
• LogD (pH = 7.4): 1.4456145
• Log P: 2.9551902
• 摩尔折射率: 135.0105 cm^3
• 极化性: 51.30079 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.78
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4