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

• ChemBase编号: 397676
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(N(CCN(C1)Cc1c3c(ncc1)cccc3)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H30N4O/c1-3-13-27-14-11-23(10-8-22(27)28)18-26(16-15-25(23)2)17-19-9-12-24-21-7-5-4-6-20(19)21/h3-7,9,12H,1,8,10-11,13-18H2,2H3
• InChIKey: WBXZVISWHDRWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-(quinolin-4-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-(quinolin-4-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(quinolin-4-ylmethyl)-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): -1.1145664
• LogD (pH = 7.4): 0.40670004
• Log P: 2.166704
• 摩尔折射率: 113.3456 cm^3
• 极化性: 45.33897 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.64
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4