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

• ChemBase编号: 791876
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)N1CCCC1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H30N4O3S/c1-3-9-19-12-8-17(7-6-16(19)22)15-21(14-13-18(17)2)25(23,24)20-10-4-5-11-20/h3H,1,4-15H2,2H3
• InChIKey: CRCGEUSWBZYCOW-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-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-(pyrrolidine-1-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(pyrrolidin-1-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.172817
• LogD (pH = 7.4): -0.7629602
• Log P: -0.59639543
• 摩尔折射率: 98.793 cm^3
• 极化性: 39.210827 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.08
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2