1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 758866
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H33N5O2/c1-20-8-3-9-22(12-10-20)14-17(25)23-13-11-21(2)18(15-23)5-4-16(24)19-7-6-18/h3-15H2,1-2H3,(H,19,24)
• InChIKey: RYBAIIGILNUNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.577808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.0544477
• LogD (pH = 7.4): -3.5675688
• Log P: -1.6448776
• 摩尔折射率: 99.368 cm^3
• 极化性: 38.698414 Å^3
• 极化表面积: 59.13 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2