7-(2-hydroxyethyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617265
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C18H32N4O3/c1-19-6-3-7-20(11-10-19)14-16(24)22-9-5-18(15-22)4-2-8-21(12-13-23)17(18)25/h23H,2-15H2,1H3
• InChIKey: DQAAFQGMKCXEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5408974
• LogD (pH = 7.4): -2.8002343
• Log P: -1.5225514
• 摩尔折射率: 97.509 cm^3
• 极化性: 37.8075 Å^3
• 极化表面积: 67.33 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.61
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4