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

• ChemBase编号: 403816
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H34N4O2/c1-21-8-3-9-22(13-12-21)15-18(25)24-11-7-20(16-24)6-2-10-23(19(20)26)14-17-4-5-17/h17H,2-16H2,1H3
• InChIKey: XFLZEPADOUXDHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.070219
• LogD (pH = 7.4): -1.329555
• Log P: -0.051872075
• 摩尔折射率: 103.1587 cm^3
• 极化性: 40.123806 Å^3
• 极化表面积: 47.1 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: 0.98
• LOG S: -2.68
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4