4-[3-(furan-2-yl)propanoyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 841803
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCc2occc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1ccco1
• InChI: InChI=1S/C20H29N3O3/c1-3-11-22-12-10-20(9-8-19(22)25)16-23(14-13-21(20)2)18(24)7-6-17-5-4-15-26-17/h3-5,15H,1,6-14,16H2,2H3
• InChIKey: KIPMMDXCSATJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)propanoyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(furan-2-yl)propanoyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[3-(2-furyl)propanoyl]-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): -1.565713
• LogD (pH = 7.4): 0.16109039
• Log P: 0.69471824
• 摩尔折射率: 100.9507 cm^3
• 极化性: 38.908802 Å^3
• 极化表面积: 57.0 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: 2.19
• LOG S: -3.69
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5