4-(1H-indol-5-ylmethyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 456528
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12(N(CCN(C1)Cc1cc3c([nH]cc3)cc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H30N4O/c1-3-11-26-12-9-22(8-6-21(26)27)17-25(14-13-24(22)2)16-18-4-5-20-19(15-18)7-10-23-20/h3-5,7,10,15,23H,1,6,8-9,11-14,16-17H2,2H3
• InChIKey: JTJGGCFNRGBHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-5-ylmethyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1H-indol-5-ylmethyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(1H-indol-5-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1221354
• LogD (pH = 7.4): 0.4510236
• Log P: 2.1078112
• 摩尔折射率: 110.5108 cm^3
• 极化性: 43.92137 Å^3
• 极化表面积: 42.58 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4