1-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 362290
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(C(=O)c1occc1)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C(C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)c1ccco1
• InChI: InChI=1S/C20H27N3O4/c1-21-10-11-23(19(26)18(25)16-3-2-12-27-16)14-20(21)7-6-17(24)22(9-8-20)13-15-4-5-15/h2-3,12,15H,4-11,13-14H2,1H3
• InChIKey: CYPQZVQRHWUMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 9-(cyclopropylmethyl)-4-[2-furyl(oxo)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9605911
• LogD (pH = 7.4): 0.24237563
• Log P: 0.33487785
• 摩尔折射率: 99.8651 cm^3
• 极化性: 38.519352 Å^3
• 极化表面积: 74.07 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.49
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4