1-methyl-9-(prop-2-en-1-yl)-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 472734
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)N1CCCC1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-9-20-12-8-18(7-6-16(20)23)15-22(14-13-19(18)2)17(24)21-10-4-5-11-21/h3H,1,4-15H2,2H3
• InChIKey: ONJURKPYMMVINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(pyrrolidin-1-ylcarbonyl)-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): -2.1333475
• LogD (pH = 7.4): -0.43312684
• Log P: 0.031074617
• 摩尔折射率: 95.094 cm^3
• 极化性: 36.540672 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.09
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2