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

• ChemBase编号: 400463
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: C12(N(CCN(C1)Cc1ccc(Cl)cc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN3O/c1-3-11-24-12-10-20(9-8-19(24)25)16-23(14-13-22(20)2)15-17-4-6-18(21)7-5-17/h3-7H,1,8-16H2,2H3
• InChIKey: SESQITPYSGYIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(4-chlorobenzyl)-1-methyl-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): -0.50106287
• LogD (pH = 7.4): 1.1598676
• Log P: 2.613094
• 摩尔折射率: 104.2291 cm^3
• 极化性: 40.53103 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4