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

• ChemBase编号: 622383
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CCc2cscc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1ccsc1
• InChI: InChI=1S/C20H29N3O2S/c1-3-10-22-11-9-20(8-6-19(22)25)16-23(13-12-21(20)2)18(24)5-4-17-7-14-26-15-17/h3,7,14-15H,1,4-6,8-13,16H2,2H3
• InChIKey: RCJOSSJLVKRGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-[3-(thiophen-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-[3-(thiophen-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[3-(3-thienyl)propanoyl]-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): -0.68961024
• LogD (pH = 7.4): 1.0371932
• Log P: 1.570821
• 摩尔折射率: 105.5116 cm^3
• 极化性: 40.69147 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5