9-(cyclopropylmethyl)-4-[(5-ethylfuran-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 417671
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2oc(cc2)CC)C)CC1)CC1CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-18-6-7-19(26-18)15-23-13-12-22(2)21(16-23)9-8-20(25)24(11-10-21)14-17-4-5-17/h6-7,17H,3-5,8-16H2,1-2H3
• InChIKey: PDXNGKWWJYPFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(5-ethylfuran-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(5-ethylfuran-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(5-ethyl-2-furyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1327758
• LogD (pH = 7.4): 0.5941228
• Log P: 1.8407072
• 摩尔折射率: 104.2682 cm^3
• 极化性: 40.49395 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5